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

C32H44N2 — CID 162706713

IUPAC(3S)-1-tert-butyl-4,4-dicyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
SMILESCc1ccccc1N1C(C(C)(C)C)N2c3ccccc3C(C3CCCC3)(C3CCCC3)C2[C@@H]1C
InChIInChI=1S/C32H44N2/c1-22-14-6-12-20-27(22)33-23(2)29-32(24-15-7-8-16-24,25-17-9-10-18-25)26-19-11-13-21-28(26)34(29)30(33)31(3,4)5/h6,11-14,19-21,23-25,29-30H,7-10,15-18H2,1-5H3/t23-,29?,30?/m0/s1
InChIKeyJTHQQMOFGAKCNC-WCDLBDEMSA-N
MW456.72 g/mol
LogP8.08
Rot. Bonds3

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

(3S)-1-tert-butyl-4,4-dicyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole (PubChem CID 162706713) has the molecular formula C32H44N2 and a molecular weight of 456.72 g/mol. Its IUPAC name is (3S)-1-tert-butyl-4,4-dicyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole.

Molecular Properties

Compound Name(3S)-1-tert-butyl-4,4-dicyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
PubChem CID162706713
Molecular FormulaC32H44N2
Molecular Weight456.72 g/mol
Exact Mass456.35
IUPAC Name(3S)-1-tert-butyl-4,4-dicyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
SMILESCc1ccccc1N1C(C(C)(C)C)N2c3ccccc3C(C3CCCC3)(C3CCCC3)C2[C@@H]1C
InChIInChI=1S/C32H44N2/c1-22-14-6-12-20-27(22)33-23(2)29-32(24-15-7-8-16-24,25-17-9-10-18-25)26-19-11-13-21-28(26)34(29)30(33)31(3,4)5/h6,11-14,19-21,23-25,29-30H,7-10,15-18H2,1-5H3/t23-,29?,30?/m0/s1
InChIKeyJTHQQMOFGAKCNC-WCDLBDEMSA-N
XLogP8.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.72
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1,4,4-tricyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
CID 162706557
(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)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162706662
(1S)-3-tert-butyl-5,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706102
(3S)-1,4-dicyclopentyl-3,4-dimethyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
CID 162706306
(1S)-3-tert-butyl-5-cyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706326
(1S)-7,7-dicyclopentyl-1-methyl-2-(2-methylphenyl)-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706310
(3S)-1-tert-butyl-3,4,4-trimethyl-6-[3-methyl-4-[(3S)-3-methyl-1,4,4-triphenyl-3,3a-dihydro-1H-imidazo[1,5-a]indol-2-yl]phenyl]-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole
CID 166958994
(2S,3R)-2,3-dimethyl-1-(2-methylphenyl)aziridine
CID 118155644
(1S)-7-cyclohexyl-1-methyl-2-(2-methylphenyl)-7-phenyl-3-(trideuteriomethyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706325
(1S)-5,5-dicyclopentyl-3-deuterio-1-methyl-2-(2-methylphenyl)-3,9b-dihydro-1H-imidazo[5,1-a]isoindole
CID 162706362
(1S)-5-cyclohexyl-3,5-dicyclopentyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
CID 162706264

Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-4,4-dicyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole?
The IUPAC name of (3S)-1-tert-butyl-4,4-dicyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole (CID 162706713) is (3S)-1-tert-butyl-4,4-dicyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole.
What is the SMILES notation for (3S)-1-tert-butyl-4,4-dicyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole?
The canonical SMILES for (3S)-1-tert-butyl-4,4-dicyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole is Cc1ccccc1N1C(C(C)(C)C)N2c3ccccc3C(C3CCCC3)(C3CCCC3)C2[C@@H]1C.
What is the InChIKey of (3S)-1-tert-butyl-4,4-dicyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole?
The InChIKey is JTHQQMOFGAKCNC-WCDLBDEMSA-N. The full InChI is InChI=1S/C32H44N2/c1-22-14-6-12-20-27(22)33-23(2)29-32(24-15-7-8-16-24,25-17-9-10-18-25)26-19-11-13-21-28(26)34(29)30(33)31(3,4)5/h6,11-14,19-21,23-25,29-30H,7-10,15-18H2,1-5H3/t23-,29?,30?/m0/s1.
What are the key properties of (3S)-1-tert-butyl-4,4-dicyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole?
(3S)-1-tert-butyl-4,4-dicyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole has a molecular weight of 456.72 g/mol, XLogP of 8.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-4,4-dicyclopentyl-3-methyl-2-(2-methylphenyl)-3,3a-dihydro-1H-imidazo[1,5-a]indole is sourced from PubChem (CID 162706713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).