3-anilino-5,5-dimethyl-2-[(1R,2S)-2,3,3-triphenyl-2,4-dihydro-1H-cyclopenta[b]indol-1-yl]cyclohex-2-en-1-one

C43H38N2O — CID 139193625

IUPAC3-anilino-5,5-dimethyl-2-[(1R,2S)-2,3,3-triphenyl-2,4-dihydro-1H-cyclopenta[b]indol-1-yl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C([C@H]2c3c([nH]c4ccccc34)C(c3ccccc3)(c3ccccc3)[C@@H]2c2ccccc2)=C(Nc2ccccc2)C1
InChIInChI=1S/C43H38N2O/c1-42(2)27-35(44-32-23-13-6-14-24-32)38(36(46)28-42)39-37-33-25-15-16-26-34(33)45-41(37)43(30-19-9-4-10-20-30,31-21-11-5-12-22-31)40(39)29-17-7-3-8-18-29/h3-26,39-40,44-45H,27-28H2,1-2H3/t39-,40-/m1/s1
InChIKeyGKIUMLBUUNWQFY-XRSDMRJBSA-N
MW598.79 g/mol
LogP10.14
Rot. Bonds6

About 3-anilino-5,5-dimethyl-2-[(1R,2S)-2,3,3-triphenyl-2,4-dihydro-1H-cyclopenta[b]indol-1-yl]cyclohex-2-en-1-one

3-anilino-5,5-dimethyl-2-[(1R,2S)-2,3,3-triphenyl-2,4-dihydro-1H-cyclopenta[b]indol-1-yl]cyclohex-2-en-1-one (PubChem CID 139193625) has the molecular formula C43H38N2O and a molecular weight of 598.79 g/mol. Its IUPAC name is 3-anilino-5,5-dimethyl-2-[(1R,2S)-2,3,3-triphenyl-2,4-dihydro-1H-cyclopenta[b]indol-1-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-anilino-5,5-dimethyl-2-[(1R,2S)-2,3,3-triphenyl-2,4-dihydro-1H-cyclopenta[b]indol-1-yl]cyclohex-2-en-1-one
PubChem CID139193625
Molecular FormulaC43H38N2O
Molecular Weight598.79 g/mol
Exact Mass598.30
IUPAC Name3-anilino-5,5-dimethyl-2-[(1R,2S)-2,3,3-triphenyl-2,4-dihydro-1H-cyclopenta[b]indol-1-yl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C([C@H]2c3c([nH]c4ccccc34)C(c3ccccc3)(c3ccccc3)[C@@H]2c2ccccc2)=C(Nc2ccccc2)C1
InChIInChI=1S/C43H38N2O/c1-42(2)27-35(44-32-23-13-6-14-24-32)38(36(46)28-42)39-37-33-25-15-16-26-34(33)45-41(37)43(30-19-9-4-10-20-30,31-21-11-5-12-22-31)40(39)29-17-7-3-8-18-29/h3-26,39-40,44-45H,27-28H2,1-2H3/t39-,40-/m1/s1
InChIKeyGKIUMLBUUNWQFY-XRSDMRJBSA-N
XLogP10.14
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 510.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-anilino-5,5-dimethyl-2-[(1R,2S)-2,3,3-triphenyl-2,4-dihydro-1H-cyclopenta[b]indol-1-yl]cyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-benzyl-3-[2-[2-(4-ethoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1H-indol-3-yl]-3H-indol-2-one
CID 122222668
(1S,4S)-5',5'-dimethyl-4-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-cyclohexane]-1'-one
CID 2554408
2-anilino-4,7,7-trimethyl-6,8-dihydroquinazolin-5-one
CID 16583938
2-anilino-3,5,5-trimethylcyclohex-2-en-1-one
CID 141490074
(1S)-2-methyl-1,4,4-triphenyl-1,5-dihydrooxazino[5,4-b]indole
CID 164680804
(3S,4R)-N,4-diphenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxamide
CID 10252434
(2R,6S,7R,11S)-2-(1H-indol-3-yl)-4,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),13,15,17-tetraene-3,5,8,10-tetrone
CID 102125290
(3R,4R)-7,7-dimethyl-2,5-dioxo-4-phenyl-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 910627
7-bromo-3,3-dimethyl-9-(2-phenyl-1H-indol-3-yl)-4,9-dihydro-2H-xanthen-1-one
CID 102457353
7,7-dimethyl-5-oxo-4-phenyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 3004976
2-[(2-anilino-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]propanedinitrile
CID 10474258
4-anilino-7,7-dimethyl-2-phenyl-6,8-dihydroquinazolin-5-one
CID 91378745

Frequently Asked Questions

What is the IUPAC name of 3-anilino-5,5-dimethyl-2-[(1R,2S)-2,3,3-triphenyl-2,4-dihydro-1H-cyclopenta[b]indol-1-yl]cyclohex-2-en-1-one?
The IUPAC name of 3-anilino-5,5-dimethyl-2-[(1R,2S)-2,3,3-triphenyl-2,4-dihydro-1H-cyclopenta[b]indol-1-yl]cyclohex-2-en-1-one (CID 139193625) is 3-anilino-5,5-dimethyl-2-[(1R,2S)-2,3,3-triphenyl-2,4-dihydro-1H-cyclopenta[b]indol-1-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-anilino-5,5-dimethyl-2-[(1R,2S)-2,3,3-triphenyl-2,4-dihydro-1H-cyclopenta[b]indol-1-yl]cyclohex-2-en-1-one?
The canonical SMILES for 3-anilino-5,5-dimethyl-2-[(1R,2S)-2,3,3-triphenyl-2,4-dihydro-1H-cyclopenta[b]indol-1-yl]cyclohex-2-en-1-one is CC1(C)CC(=O)C([C@H]2c3c([nH]c4ccccc34)C(c3ccccc3)(c3ccccc3)[C@@H]2c2ccccc2)=C(Nc2ccccc2)C1.
What is the InChIKey of 3-anilino-5,5-dimethyl-2-[(1R,2S)-2,3,3-triphenyl-2,4-dihydro-1H-cyclopenta[b]indol-1-yl]cyclohex-2-en-1-one?
The InChIKey is GKIUMLBUUNWQFY-XRSDMRJBSA-N. The full InChI is InChI=1S/C43H38N2O/c1-42(2)27-35(44-32-23-13-6-14-24-32)38(36(46)28-42)39-37-33-25-15-16-26-34(33)45-41(37)43(30-19-9-4-10-20-30,31-21-11-5-12-22-31)40(39)29-17-7-3-8-18-29/h3-26,39-40,44-45H,27-28H2,1-2H3/t39-,40-/m1/s1.
What are the key properties of 3-anilino-5,5-dimethyl-2-[(1R,2S)-2,3,3-triphenyl-2,4-dihydro-1H-cyclopenta[b]indol-1-yl]cyclohex-2-en-1-one?
3-anilino-5,5-dimethyl-2-[(1R,2S)-2,3,3-triphenyl-2,4-dihydro-1H-cyclopenta[b]indol-1-yl]cyclohex-2-en-1-one has a molecular weight of 598.79 g/mol, XLogP of 10.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-5,5-dimethyl-2-[(1R,2S)-2,3,3-triphenyl-2,4-dihydro-1H-cyclopenta[b]indol-1-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 139193625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).