1H-Indol-3-Ylmethanamine
PubChem CID: 472107
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| Compound Synonyms | (1H-Indol-3-yl)methanamine, 22259-53-6, 1H-indol-3-ylmethanamine, 3-(aminomethyl)indole, 1H-Indole-3-methanamine, Indole-3-methanamine, 1H-Indol-3-ylmethylamine, Indol-3-ylmethylamine, 3-Indoylmethanamine, E4P3UW7XBF, Indole, 3-(aminomethyl)-, 3-aminomethylindole, MFCD01631210, 1-(1H-indol-3-yl)methanamine, CHEBI:65009, CHEMBL6509, DTXSID40332897, 1H-indol-3-ylmethyl amine, C-(1H-Indol-3-yl)-methylamine, 3-Indolylmethylamine, 3-(aminomethyl) indole, AMI, UNII-E4P3UW7XBF, 1H-indol-3-yl-methyl-amine, SCHEMBL701395, C-(1H-indol-3-yl)methylamine, JXYGLMATGAAIBU-UHFFFAOYSA-, DTXCID70283989, JXYGLMATGAAIBU-UHFFFAOYSA-N, CS-D1572, BDBM50223899, AKOS005203107, AB09355, SDCCGMLS-0065825.P001, AC-29759, DS-10421, FI139336, HY-33893, SY026632, DB-002002, C21601, EN300-164849, Q27133571, F2113-0337, InChI=1/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2, 812-123-4, LC9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | NCcc[nH]cc5cccc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Detected in Hordeum vulgare (barley). 1H-Indole-3-methanamine is found in barley and cereals and cereal products. |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 136.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22909 |
| Iupac Name | 1H-indol-3-ylmethanamine |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10N2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXYGLMATGAAIBU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1111111111111111 |
| Logs | 0.075 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 0.499 |
| Synonyms | 1H-indol-3-Ylmethanamine, 3-(Aminomethyl)indole, 3-Aminomethylindole, 3-Indolylmethylamine, AMI, 1-(1H-Indol-3-yl)methanamine, 1H-Indol-3-ylmethylamine, 1H-Indole-3-methanamine, 3-Indoylmethanamine, Indole-3-methanamine, 1h-indole-3-methanamine |
| Substituent Name | Indole, Aralkylamine, Benzenoid, Substituted pyrrole, Heteroaromatic compound, Pyrrole, Azacycle, Hydrocarbon derivative, Primary amine, Organonitrogen compound, Primary aliphatic amine, Amine, Aromatic heteropolycyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CN, c[nH]c |
| Compound Name | 1H-Indol-3-Ylmethanamine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 146.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.084 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 146.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.7961511454545454 |
| Inchi | InChI=1S/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2 |
| Smiles | C1=CC=C2C(=C1)C(=CN2)CN |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3-alkylindoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Gossypium Arboreum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Heracleum Sphondylium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 4. Outgoing r'ship
FOUND_INto/from Stereospermum Kunthianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all