(1S)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-1-(3,4-dimethylphenyl)-3H-benzo[e]indol-2-one

C34H37NO2 — CID 162399557

IUPAC(1S)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-1-(3,4-dimethylphenyl)-3H-benzo[e]indol-2-one
SMILESCc1ccc([C@]2(c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)C(=O)Nc3ccc4ccccc4c32)cc1C
InChIInChI=1S/C34H37NO2/c1-20-13-15-23(17-21(20)2)34(27-19-24(32(3,4)5)18-26(30(27)36)33(6,7)8)29-25-12-10-9-11-22(25)14-16-28(29)35-31(34)37/h9-19,36H,1-8H3,(H,35,37)/t34-/m1/s1
InChIKeyCSIOYLDRRZKUIU-UUWRZZSWSA-N
MW491.68 g/mol
LogP8.04
Rot. Bonds2

About (1S)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-1-(3,4-dimethylphenyl)-3H-benzo[e]indol-2-one

(1S)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-1-(3,4-dimethylphenyl)-3H-benzo[e]indol-2-one (PubChem CID 162399557) has the molecular formula C34H37NO2 and a molecular weight of 491.68 g/mol. Its IUPAC name is (1S)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-1-(3,4-dimethylphenyl)-3H-benzo[e]indol-2-one.

Molecular Properties

Compound Name(1S)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-1-(3,4-dimethylphenyl)-3H-benzo[e]indol-2-one
PubChem CID162399557
Molecular FormulaC34H37NO2
Molecular Weight491.68 g/mol
Exact Mass491.28
IUPAC Name(1S)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-1-(3,4-dimethylphenyl)-3H-benzo[e]indol-2-one
SMILESCc1ccc([C@]2(c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)C(=O)Nc3ccc4ccccc4c32)cc1C
InChIInChI=1S/C34H37NO2/c1-20-13-15-23(17-21(20)2)34(27-19-24(32(3,4)5)18-26(30(27)36)33(6,7)8)29-25-12-10-9-11-22(25)14-16-28(29)35-31(34)37/h9-19,36H,1-8H3,(H,35,37)/t34-/m1/s1
InChIKeyCSIOYLDRRZKUIU-UUWRZZSWSA-N
XLogP8.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-1-(3,4-dimethylphenyl)-3H-benzo[e]indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-1-(3,4-dimethylphenyl)-3H-benzo[e]indol-2-one?
The IUPAC name of (1S)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-1-(3,4-dimethylphenyl)-3H-benzo[e]indol-2-one (CID 162399557) is (1S)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-1-(3,4-dimethylphenyl)-3H-benzo[e]indol-2-one.
What is the SMILES notation for (1S)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-1-(3,4-dimethylphenyl)-3H-benzo[e]indol-2-one?
The canonical SMILES for (1S)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-1-(3,4-dimethylphenyl)-3H-benzo[e]indol-2-one is Cc1ccc([C@]2(c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)C(=O)Nc3ccc4ccccc4c32)cc1C.
What is the InChIKey of (1S)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-1-(3,4-dimethylphenyl)-3H-benzo[e]indol-2-one?
The InChIKey is CSIOYLDRRZKUIU-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H37NO2/c1-20-13-15-23(17-21(20)2)34(27-19-24(32(3,4)5)18-26(30(27)36)33(6,7)8)29-25-12-10-9-11-22(25)14-16-28(29)35-31(34)37/h9-19,36H,1-8H3,(H,35,37)/t34-/m1/s1.
What are the key properties of (1S)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-1-(3,4-dimethylphenyl)-3H-benzo[e]indol-2-one?
(1S)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-1-(3,4-dimethylphenyl)-3H-benzo[e]indol-2-one has a molecular weight of 491.68 g/mol, XLogP of 8.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,5-ditert-butyl-2-hydroxyphenyl)-1-(3,4-dimethylphenyl)-3H-benzo[e]indol-2-one is sourced from PubChem (CID 162399557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).