N-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]-1H-indol-5-yl]methanesulfonamide

C23H25N3O4S — CID 71457414

IUPACN-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]-1H-indol-5-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2[nH]cc(C(=O)C(=O)N3CCC(Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C23H25N3O4S/c1-31(29,30)25-18-7-8-21-19(14-18)20(15-24-21)22(27)23(28)26-11-9-17(10-12-26)13-16-5-3-2-4-6-16/h2-8,14-15,17,24-25H,9-13H2,1H3
InChIKeyITSZZMLQGVSIID-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.20
Rot. Bonds6

About N-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]-1H-indol-5-yl]methanesulfonamide

N-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]-1H-indol-5-yl]methanesulfonamide (PubChem CID 71457414) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]-1H-indol-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]-1H-indol-5-yl]methanesulfonamide
PubChem CID71457414
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC NameN-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]-1H-indol-5-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2[nH]cc(C(=O)C(=O)N3CCC(Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C23H25N3O4S/c1-31(29,30)25-18-7-8-21-19(14-18)20(15-24-21)22(27)23(28)26-11-9-17(10-12-26)13-16-5-3-2-4-6-16/h2-8,14-15,17,24-25H,9-13H2,1H3
InChIKeyITSZZMLQGVSIID-UHFFFAOYSA-N
XLogP3.20
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione
CID 138530082
1-(4-benzylpiperidin-1-yl)-2-(7-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 56925383
2-[5-(4-benzylpiperidine-1-carbonyl)-6-methyl-1H-indol-3-yl]-2-oxoacetic acid
CID 20626155
(4-benzylpiperidin-1-yl)-(5,6-dimethoxy-1H-indol-3-yl)methanone
CID 113206938
2-(4-benzylpiperidin-1-yl)-5-(methanesulfonamido)-N-propan-2-ylbenzamide
CID 42751698
2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetic acid
CID 10309796
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethane-1,2-dione
CID 20763739
(2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51716854
1-[6-methoxy-5-[4-[(4-phosphanylphenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 142871702
N-[2-(4-benzylpiperidine-1-carbonyl)-1H-indol-5-yl]-1,1,1-trifluoromethanesulfonamide
CID 70018590
N-[4-(4-benzylpiperidine-1-carbonyl)-3-chlorophenyl]benzenesulfonamide
CID 28632123
N-(4-anilinophenyl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide
CID 108507023

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]-1H-indol-5-yl]methanesulfonamide?
The IUPAC name of N-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]-1H-indol-5-yl]methanesulfonamide (CID 71457414) is N-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]-1H-indol-5-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]-1H-indol-5-yl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]-1H-indol-5-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2[nH]cc(C(=O)C(=O)N3CCC(Cc4ccccc4)CC3)c2c1.
What is the InChIKey of N-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]-1H-indol-5-yl]methanesulfonamide?
The InChIKey is ITSZZMLQGVSIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-31(29,30)25-18-7-8-21-19(14-18)20(15-24-21)22(27)23(28)26-11-9-17(10-12-26)13-16-5-3-2-4-6-16/h2-8,14-15,17,24-25H,9-13H2,1H3.
What are the key properties of N-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]-1H-indol-5-yl]methanesulfonamide?
N-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]-1H-indol-5-yl]methanesulfonamide has a molecular weight of 439.54 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]-1H-indol-5-yl]methanesulfonamide is sourced from PubChem (CID 71457414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).