5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole

C26H24N2O2S — CID 132849999

IUPAC5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole
SMILESCc1ccc(C2=CN(S(=O)(=O)c3ccc(C)cc3)CCc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C26H24N2O2S/c1-18-7-11-20(12-8-18)24-17-28(31(29,30)21-13-9-19(2)10-14-21)16-15-23-22-5-3-4-6-25(22)27-26(23)24/h3-14,17,27H,15-16H2,1-2H3
InChIKeyLFPQJAHGMYEQFP-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.42
Rot. Bonds3

About 5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole

5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole (PubChem CID 132849999) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole
PubChem CID132849999
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole
SMILESCc1ccc(C2=CN(S(=O)(=O)c3ccc(C)cc3)CCc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C26H24N2O2S/c1-18-7-11-20(12-8-18)24-17-28(31(29,30)21-13-9-19(2)10-14-21)16-15-23-22-5-3-4-6-25(22)27-26(23)24/h3-14,17,27H,15-16H2,1-2H3
InChIKeyLFPQJAHGMYEQFP-UHFFFAOYSA-N
XLogP5.42
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole with MolForge

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

Launch Full Analysis

Related Compounds

(1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95988361
propan-2-yl 3-(4-chlorophenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640448
(1Z)-2-(4-methylphenyl)sulfonyl-1-(3-phenylmethoxypropylidene)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 166448863
1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102267222
2-(4-methylphenyl)sulfonyl-5-phenyl-3,10-dihydro-1H-azepino[3,4-b]indole
CID 51357705
9H-carbazole;4-methylbenzenesulfonic acid
CID 173038183
2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 20867201
2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46328289
1-(4-methylphenyl)sulfonyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
CID 11429334
2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
CID 113086652
1-(4-methylphenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 132837986
2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one
CID 132530833

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole?
The IUPAC name of 5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole (CID 132849999) is 5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole is Cc1ccc(C2=CN(S(=O)(=O)c3ccc(C)cc3)CCc3c2[nH]c2ccccc32)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole?
The InChIKey is LFPQJAHGMYEQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-18-7-11-20(12-8-18)24-17-28(31(29,30)21-13-9-19(2)10-14-21)16-15-23-22-5-3-4-6-25(22)27-26(23)24/h3-14,17,27H,15-16H2,1-2H3.
What are the key properties of 5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole?
5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole has a molecular weight of 428.56 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 132849999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).