5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-methylsulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole

C27H28N2O5S2 — CID 102365958

IUPAC5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-methylsulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole
SMILESCOc1ccc(C2CCN(S(=O)(=O)c3ccc(C)cc3)Cc3c2n(S(C)(=O)=O)c2ccccc32)cc1
InChIInChI=1S/C27H28N2O5S2/c1-19-8-14-22(15-9-19)36(32,33)28-17-16-23(20-10-12-21(34-2)13-11-20)27-25(18-28)24-6-4-5-7-26(24)29(27)35(3,30)31/h4-15,23H,16-18H2,1-3H3
InChIKeyYCIBSJIIPWAABT-UHFFFAOYSA-N
MW524.66 g/mol
LogP4.49
Rot. Bonds5

About 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-methylsulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole

5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-methylsulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole (PubChem CID 102365958) has the molecular formula C27H28N2O5S2 and a molecular weight of 524.66 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-methylsulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-methylsulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole
PubChem CID102365958
Molecular FormulaC27H28N2O5S2
Molecular Weight524.66 g/mol
Exact Mass524.14
IUPAC Name5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-methylsulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole
SMILESCOc1ccc(C2CCN(S(=O)(=O)c3ccc(C)cc3)Cc3c2n(S(C)(=O)=O)c2ccccc32)cc1
InChIInChI=1S/C27H28N2O5S2/c1-19-8-14-22(15-9-19)36(32,33)28-17-16-23(20-10-12-21(34-2)13-11-20)27-25(18-28)24-6-4-5-7-26(24)29(27)35(3,30)31/h4-15,23H,16-18H2,1-3H3
InChIKeyYCIBSJIIPWAABT-UHFFFAOYSA-N
XLogP4.49
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-methylsulfonyl-1,3,4,5-tetrahydroazepino[4,3-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

5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 50916592
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 57482552
5-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole
CID 102134771
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
4-(4-methoxyphenyl)sulfonyl-1-[4-(4-methylphenyl)phenyl]sulfonylpiperidine
CID 90592085
3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole
CID 113087340
(2R,3R)-4-(4-methylphenyl)sulfonyl-2,3-diphenyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600987
3-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-methyl-1H-indole
CID 113086654
6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline
CID 102289714
(1R)-18-methoxy-3-(4-methylphenyl)sulfonyl-21-(4-methylphenyl)sulfonylsulfanyl-11,12,14,21-tetrahydro-1H-yohimban
CID 11734917
(2S,5S)-2-(4-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407870
1-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methylpiperidine
CID 66486087

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-methylsulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole?
The IUPAC name of 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-methylsulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole (CID 102365958) is 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-methylsulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-methylsulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole?
The canonical SMILES for 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-methylsulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole is COc1ccc(C2CCN(S(=O)(=O)c3ccc(C)cc3)Cc3c2n(S(C)(=O)=O)c2ccccc32)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-methylsulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole?
The InChIKey is YCIBSJIIPWAABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S2/c1-19-8-14-22(15-9-19)36(32,33)28-17-16-23(20-10-12-21(34-2)13-11-20)27-25(18-28)24-6-4-5-7-26(24)29(27)35(3,30)31/h4-15,23H,16-18H2,1-3H3.
What are the key properties of 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-methylsulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole?
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-methylsulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole has a molecular weight of 524.66 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-methylsulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole is sourced from PubChem (CID 102365958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).