1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone

C29H31N3O4S — CID 20911116

IUPAC1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)Cn2cc(S(=O)(=O)Cc3ccc(C)cc3)c3ccccc32)CC1
InChIInChI=1S/C29H31N3O4S/c1-22-11-13-23(14-12-22)21-37(34,35)28-19-32(25-8-4-3-7-24(25)28)20-29(33)31-17-15-30(16-18-31)26-9-5-6-10-27(26)36-2/h3-14,19H,15-18,20-21H2,1-2H3
InChIKeyQRQURDKSQLCXGL-UHFFFAOYSA-N
MW517.65 g/mol
LogP4.28
Rot. Bonds7

About 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone

1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone (PubChem CID 20911116) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
PubChem CID20911116
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)Cn2cc(S(=O)(=O)Cc3ccc(C)cc3)c3ccccc32)CC1
InChIInChI=1S/C29H31N3O4S/c1-22-11-13-23(14-12-22)21-37(34,35)28-19-32(25-8-4-3-7-24(25)28)20-29(33)31-17-15-30(16-18-31)26-9-5-6-10-27(26)36-2/h3-14,19H,15-18,20-21H2,1-2H3
InChIKeyQRQURDKSQLCXGL-UHFFFAOYSA-N
XLogP4.28
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone with MolForge

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Related Compounds

2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 20911132
2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 20911073
1-(4-benzylpiperidin-1-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
CID 30559357
N-[2-(2-methoxyphenyl)ethyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559531
1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone
CID 20902787
2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 30559725
2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 43958461
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 1208587
(3S)-3-(1-ethylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 93119876
1-piperidin-1-yl-2-[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]ethanone
CID 20902781
N-butan-2-yl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 43958381
N-[(4-methylphenyl)methyl]-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfonylacetamide
CID 18563678

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone?
The IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone (CID 20911116) is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone is COc1ccccc1N1CCN(C(=O)Cn2cc(S(=O)(=O)Cc3ccc(C)cc3)c3ccccc32)CC1.
What is the InChIKey of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone?
The InChIKey is QRQURDKSQLCXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-22-11-13-23(14-12-22)21-37(34,35)28-19-32(25-8-4-3-7-24(25)28)20-29(33)31-17-15-30(16-18-31)26-9-5-6-10-27(26)36-2/h3-14,19H,15-18,20-21H2,1-2H3.
What are the key properties of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone?
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone has a molecular weight of 517.65 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone is sourced from PubChem (CID 20911116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).