(3S)-1,4,4-tricyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole

C33H44N2 — CID 162706557

IUPAC(3S)-1,4,4-tricyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
SMILESCc1ccccc1N1C(C2CCCC2)N2c3ccccc3C(C3CCCC3)(C3CCCC3)C2[C@@H]1C
InChIInChI=1S/C33H44N2/c1-23-13-3-11-21-29(23)34-24(2)31-33(26-16-6-7-17-26,27-18-8-9-19-27)28-20-10-12-22-30(28)35(31)32(34)25-14-4-5-15-25/h3,10-13,20-22,24-27,31-32H,4-9,14-19H2,1-2H3/t24-,31?,32?/m0/s1
InChIKeyFNCGMOJVUXGHHS-RMXAPTINSA-N
MW468.73 g/mol
LogP8.23
Rot. Bonds4

About (3S)-1,4,4-tricyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole

(3S)-1,4,4-tricyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole (PubChem CID 162706557) has the molecular formula C33H44N2 and a molecular weight of 468.73 g/mol. Its IUPAC name is (3S)-1,4,4-tricyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole.

Molecular Properties

Compound Name(3S)-1,4,4-tricyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
PubChem CID162706557
Molecular FormulaC33H44N2
Molecular Weight468.73 g/mol
Exact Mass468.35
IUPAC Name(3S)-1,4,4-tricyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
SMILESCc1ccccc1N1C(C2CCCC2)N2c3ccccc3C(C3CCCC3)(C3CCCC3)C2[C@@H]1C
InChIInChI=1S/C33H44N2/c1-23-13-3-11-21-29(23)34-24(2)31-33(26-16-6-7-17-26,27-18-8-9-19-27)28-20-10-12-22-30(28)35(31)32(34)25-14-4-5-15-25/h3,10-13,20-22,24-27,31-32H,4-9,14-19H2,1-2H3/t24-,31?,32?/m0/s1
InChIKeyFNCGMOJVUXGHHS-RMXAPTINSA-N
XLogP8.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.73
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1,4-dicyclopentyl-3,4-dimethyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
CID 162706306
(3S)-1-tert-butyl-4,4-dicyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
CID 162706713
(3S)-4-cyclohexyl-4-cyclopentyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
CID 162705977
(1S)-5-cyclohexyl-3,5-dicyclopentyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706264
(1S)-3-cyclohexyl-1,5,5-trimethyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162706481
(1S)-3-cyclohexyl-1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162706534
(1S)-7,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706310
(1S)-7-cyclohexyl-1-methyl-2-(2-methylphenyl)-7-phenyl-3-(trideuteriomethyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706325
(4S)-5-cyclopentyl-1-deuterio-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)imidazolidine
CID 162706377
(2S,3R)-2,3-dimethyl-1-(2-methylphenyl)aziridine
CID 118155644
(5S)-4-cyclopentyl-2,5-dimethyl-1-(2-methylphenyl)-3-phenylimidazolidine
CID 162706558
(1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162706662

Frequently Asked Questions

What is the IUPAC name of (3S)-1,4,4-tricyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole?
The IUPAC name of (3S)-1,4,4-tricyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole (CID 162706557) is (3S)-1,4,4-tricyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole.
What is the SMILES notation for (3S)-1,4,4-tricyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole?
The canonical SMILES for (3S)-1,4,4-tricyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole is Cc1ccccc1N1C(C2CCCC2)N2c3ccccc3C(C3CCCC3)(C3CCCC3)C2[C@@H]1C.
What is the InChIKey of (3S)-1,4,4-tricyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole?
The InChIKey is FNCGMOJVUXGHHS-RMXAPTINSA-N. The full InChI is InChI=1S/C33H44N2/c1-23-13-3-11-21-29(23)34-24(2)31-33(26-16-6-7-17-26,27-18-8-9-19-27)28-20-10-12-22-30(28)35(31)32(34)25-14-4-5-15-25/h3,10-13,20-22,24-27,31-32H,4-9,14-19H2,1-2H3/t24-,31?,32?/m0/s1.
What are the key properties of (3S)-1,4,4-tricyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole?
(3S)-1,4,4-tricyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole has a molecular weight of 468.73 g/mol, XLogP of 8.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,4,4-tricyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole is sourced from PubChem (CID 162706557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).