N-benzyl-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-N-propan-2-ylacetamide

C28H30N2O3S — CID 30558914

IUPACN-benzyl-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-N-propan-2-ylacetamide
SMILESCc1ccccc1CS(=O)(=O)c1cn(CC(=O)N(Cc2ccccc2)C(C)C)c2ccccc12
InChIInChI=1S/C28H30N2O3S/c1-21(2)30(17-23-12-5-4-6-13-23)28(31)19-29-18-27(25-15-9-10-16-26(25)29)34(32,33)20-24-14-8-7-11-22(24)3/h4-16,18,21H,17,19-20H2,1-3H3
InChIKeyICPHWMMNFGJBDL-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.36
Rot. Bonds8

About N-benzyl-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-N-propan-2-ylacetamide

N-benzyl-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-N-propan-2-ylacetamide (PubChem CID 30558914) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is N-benzyl-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-N-propan-2-ylacetamide
PubChem CID30558914
Molecular FormulaC28H30N2O3S
Molecular Weight474.63 g/mol
Exact Mass474.20
IUPAC NameN-benzyl-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-N-propan-2-ylacetamide
SMILESCc1ccccc1CS(=O)(=O)c1cn(CC(=O)N(Cc2ccccc2)C(C)C)c2ccccc12
InChIInChI=1S/C28H30N2O3S/c1-21(2)30(17-23-12-5-4-6-13-23)28(31)19-29-18-27(25-15-9-10-16-26(25)29)34(32,33)20-24-14-8-7-11-22(24)3/h4-16,18,21H,17,19-20H2,1-3H3
InChIKeyICPHWMMNFGJBDL-UHFFFAOYSA-N
XLogP5.36
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-N-propan-2-ylacetamide
CID 30559684
2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 16834544
N-[(4-fluorophenyl)methyl]-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559089
N-benzyl-2-(2-methylphenyl)-N-propan-2-ylacetamide
CID 113098358
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
CID 30558994
2-(3-benzylsulfonylindol-1-yl)-N-methyl-N-[(3-methylphenyl)methyl]acetamide
CID 54589374
2-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzamide
CID 30559286
N,N-dibenzyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30560042
ethyl 1-[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]piperidine-4-carboxylate
CID 30558942
N-[(4-fluorophenyl)methyl]-2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide
CID 70169296
2-[3-[(2,5-dimethylphenyl)methylsulfonyl]indol-1-yl]-N-phenylacetamide
CID 30292624
1-(2-ethylpiperidin-1-yl)-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
CID 43958360

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of N-benzyl-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-N-propan-2-ylacetamide (CID 30558914) is N-benzyl-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-benzyl-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for N-benzyl-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-N-propan-2-ylacetamide is Cc1ccccc1CS(=O)(=O)c1cn(CC(=O)N(Cc2ccccc2)C(C)C)c2ccccc12.
What is the InChIKey of N-benzyl-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is ICPHWMMNFGJBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-21(2)30(17-23-12-5-4-6-13-23)28(31)19-29-18-27(25-15-9-10-16-26(25)29)34(32,33)20-24-14-8-7-11-22(24)3/h4-16,18,21H,17,19-20H2,1-3H3.
What are the key properties of N-benzyl-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-N-propan-2-ylacetamide?
N-benzyl-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 474.63 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 30558914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).