6-[5-methoxy-3-methyl-2-(4-phenylsulfanylphenyl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one

C32H36N2O2S — CID 22079874

IUPAC6-[5-methoxy-3-methyl-2-(4-phenylsulfanylphenyl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one
SMILESCOc1ccc2c(c1)c(C)c(-c1ccc(Sc3ccccc3)cc1)n2CCCCCC(=O)N1CCCC1
InChIInChI=1S/C32H36N2O2S/c1-24-29-23-26(36-2)16-19-30(29)34(22-8-4-7-13-31(35)33-20-9-10-21-33)32(24)25-14-17-28(18-15-25)37-27-11-5-3-6-12-27/h3,5-6,11-12,14-19,23H,4,7-10,13,20-22H2,1-2H3
InChIKeyCCWZNOKVNOZNOO-UHFFFAOYSA-N
MW512.72 g/mol
LogP7.96
Rot. Bonds10

About 6-[5-methoxy-3-methyl-2-(4-phenylsulfanylphenyl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one

6-[5-methoxy-3-methyl-2-(4-phenylsulfanylphenyl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one (PubChem CID 22079874) has the molecular formula C32H36N2O2S and a molecular weight of 512.72 g/mol. Its IUPAC name is 6-[5-methoxy-3-methyl-2-(4-phenylsulfanylphenyl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one.

Molecular Properties

Compound Name6-[5-methoxy-3-methyl-2-(4-phenylsulfanylphenyl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one
PubChem CID22079874
Molecular FormulaC32H36N2O2S
Molecular Weight512.72 g/mol
Exact Mass512.25
IUPAC Name6-[5-methoxy-3-methyl-2-(4-phenylsulfanylphenyl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one
SMILESCOc1ccc2c(c1)c(C)c(-c1ccc(Sc3ccccc3)cc1)n2CCCCCC(=O)N1CCCC1
InChIInChI=1S/C32H36N2O2S/c1-24-29-23-26(36-2)16-19-30(29)34(22-8-4-7-13-31(35)33-20-9-10-21-33)32(24)25-14-17-28(18-15-25)37-27-11-5-3-6-12-27/h3,5-6,11-12,14-19,23H,4,7-10,13,20-22H2,1-2H3
InChIKeyCCWZNOKVNOZNOO-UHFFFAOYSA-N
XLogP7.96
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[5-methoxy-3-methyl-2-(4-phenylsulfanylphenyl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one 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

6-[5-methoxy-3-methyl-2-(4-phenylthiophen-2-yl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one
CID 18984801
5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(12-piperidin-1-yldodecyl)indole
CID 54515191
5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(4-pyrrolidin-1-ylbutyl)indole
CID 15925637
2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione
CID 14873552
N-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methyl-1-phenylmethanesulfonamide
CID 15285894
5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(8-pyridin-2-ylsulfanyloctyl)indole
CID 18679830
3-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]propyl methanesulfonate
CID 139615904
1-(6-bromohexyl)-2-(4-methoxyphenyl)-3-methylindole
CID 15925636
2-(4-hydroxyphenyl)-3-methyl-1-(8-pyrrolidin-1-yloctyl)indol-5-ol
CID 15925649
N-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methylpropane-1-sulfonamide
CID 15285893
6-[5-hydroxy-3-methyl-2-(4-methylsulfanylphenyl)indol-1-yl]-N-(1-phenylethyl)hexanamide
CID 22079876
6-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]-N-(pyridin-2-ylmethyl)hexan-1-amine
CID 14873569

Frequently Asked Questions

What is the IUPAC name of 6-[5-methoxy-3-methyl-2-(4-phenylsulfanylphenyl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one?
The IUPAC name of 6-[5-methoxy-3-methyl-2-(4-phenylsulfanylphenyl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one (CID 22079874) is 6-[5-methoxy-3-methyl-2-(4-phenylsulfanylphenyl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one.
What is the SMILES notation for 6-[5-methoxy-3-methyl-2-(4-phenylsulfanylphenyl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one?
The canonical SMILES for 6-[5-methoxy-3-methyl-2-(4-phenylsulfanylphenyl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one is COc1ccc2c(c1)c(C)c(-c1ccc(Sc3ccccc3)cc1)n2CCCCCC(=O)N1CCCC1.
What is the InChIKey of 6-[5-methoxy-3-methyl-2-(4-phenylsulfanylphenyl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one?
The InChIKey is CCWZNOKVNOZNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O2S/c1-24-29-23-26(36-2)16-19-30(29)34(22-8-4-7-13-31(35)33-20-9-10-21-33)32(24)25-14-17-28(18-15-25)37-27-11-5-3-6-12-27/h3,5-6,11-12,14-19,23H,4,7-10,13,20-22H2,1-2H3.
What are the key properties of 6-[5-methoxy-3-methyl-2-(4-phenylsulfanylphenyl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one?
6-[5-methoxy-3-methyl-2-(4-phenylsulfanylphenyl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one has a molecular weight of 512.72 g/mol, XLogP of 7.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-methoxy-3-methyl-2-(4-phenylsulfanylphenyl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one is sourced from PubChem (CID 22079874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).