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

C30H32N2O3S — CID 30559357

IUPAC1-(4-benzylpiperidin-1-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
SMILESCc1ccc(CS(=O)(=O)c2cn(CC(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc23)cc1
InChIInChI=1S/C30H32N2O3S/c1-23-11-13-26(14-12-23)22-36(34,35)29-20-32(28-10-6-5-9-27(28)29)21-30(33)31-17-15-25(16-18-31)19-24-7-3-2-4-8-24/h2-14,20,25H,15-19,21-22H2,1H3
InChIKeyANRWYPCXWTZWMD-UHFFFAOYSA-N
MW500.66 g/mol
LogP5.40
Rot. Bonds7

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

1-(4-benzylpiperidin-1-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone (PubChem CID 30559357) has the molecular formula C30H32N2O3S and a molecular weight of 500.66 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
PubChem CID30559357
Molecular FormulaC30H32N2O3S
Molecular Weight500.66 g/mol
Exact Mass500.21
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
SMILESCc1ccc(CS(=O)(=O)c2cn(CC(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc23)cc1
InChIInChI=1S/C30H32N2O3S/c1-23-11-13-26(14-12-23)22-36(34,35)29-20-32(28-10-6-5-9-27(28)29)21-30(33)31-17-15-25(16-18-31)19-24-7-3-2-4-8-24/h2-14,20,25H,15-19,21-22H2,1H3
InChIKeyANRWYPCXWTZWMD-UHFFFAOYSA-N
XLogP5.40
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-benzylpiperidin-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-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 43958376
1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone
CID 20902787
2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 20911073
N-[(4-methylphenyl)methyl]-2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]sulfonylacetamide
CID 18563678
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
CID 20911116
2-(3-benzylsulfonylindol-1-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 43958345
N-cycloheptyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559488
2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 43958458
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
methyl 1-[2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]piperidine-4-carboxylate
CID 30559699

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone (CID 30559357) is 1-(4-benzylpiperidin-1-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone is Cc1ccc(CS(=O)(=O)c2cn(CC(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc23)cc1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone?
The InChIKey is ANRWYPCXWTZWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3S/c1-23-11-13-26(14-12-23)22-36(34,35)29-20-32(28-10-6-5-9-27(28)29)21-30(33)31-17-15-25(16-18-31)19-24-7-3-2-4-8-24/h2-14,20,25H,15-19,21-22H2,1H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone?
1-(4-benzylpiperidin-1-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone has a molecular weight of 500.66 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone is sourced from PubChem (CID 30559357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).