Indan
PubChem CID: 10326
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| Compound Synonyms | INDAN, 2,3-Dihydro-1H-indene, Indane, 496-11-7, Hydrindene, 1H-Indene, 2,3-dihydro-, Benzocyclopentane, 2,3-Dihydroindene, 1,2-Hydrindene, Hydrindonaphthene, Indene, 2,3-dihydro-, Indane (VAN), NSC 5292, EINECS 207-814-7, H9SCX043IG, DTXSID4052132, CHEBI:37911, AI3-02275, NSC-5292, MFCD00003795, INDAN [MI], CHEMBL370687, DTXCID9030701, 56573-11-6, UNII-H9SCX043IG, Dihydroindene, Indan 10 microg/mL in Methanol, 1,2Hydrindene, 2,3Dihydroindene, 16N, Indene,3-dihydro-, 2,3Dihydro1Hindene, Indene, 2,3dihydro, 1HIndene, 2,3dihydro, Indan, 95%, Indan, analytical standard, WLN: L56T&J, NSC5292, STR04252, Tox21_303879, BDBM50167998, AKOS000121540, CS-W016586, NCGC00357139-01, CAS-496-11-7, DB-051655, I0011, NS00002043, EN300-21168, D97393, Q420109, F0001-1290, 207-814-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | CCccC5)cccc6 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Indanes |
| Scaffold Graph Node Level | C1CCC2CCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 84.2 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05177 |
| Iupac Name | 2,3-dihydro-1H-indene |
| Prediction Hob | 1.0 |
| Class | Indanes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT208 |
| Xlogp | 3.2 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQNFLJBBNBOBRQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.491 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.933 |
| Synonyms | Benzocyclopentane, Indan, indane |
| Esol Class | Soluble |
| Compound Name | Indan |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 118.078 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 118.078 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 118.18 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.0694431333333334 |
| Inchi | InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2 |
| Smiles | C1CC2=CC=CC=C2C1 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Indanes |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477