2-(1-benzylsulfonylpiperidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide

C29H32N4O3S — CID 4236861

IUPAC2-(1-benzylsulfonylpiperidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCCc2c[nH]c3ccccc23)c(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C29H32N4O3S/c1-21-11-12-26(29(34)30-16-13-24-19-31-27-10-6-5-9-25(24)27)28(32-21)23-14-17-33(18-15-23)37(35,36)20-22-7-3-2-4-8-22/h2-12,19,23,31H,13-18,20H2,1H3,(H,30,34)
InChIKeyPWHQWTNZVHIFOF-UHFFFAOYSA-N
MW516.67 g/mol
LogP4.55
Rot. Bonds8

About 2-(1-benzylsulfonylpiperidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide

2-(1-benzylsulfonylpiperidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide (PubChem CID 4236861) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is 2-(1-benzylsulfonylpiperidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-(1-benzylsulfonylpiperidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide
PubChem CID4236861
Molecular FormulaC29H32N4O3S
Molecular Weight516.67 g/mol
Exact Mass516.22
IUPAC Name2-(1-benzylsulfonylpiperidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCCc2c[nH]c3ccccc23)c(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C29H32N4O3S/c1-21-11-12-26(29(34)30-16-13-24-19-31-27-10-6-5-9-25(24)27)28(32-21)23-14-17-33(18-15-23)37(35,36)20-22-7-3-2-4-8-22/h2-12,19,23,31H,13-18,20H2,1H3,(H,30,34)
InChIKeyPWHQWTNZVHIFOF-UHFFFAOYSA-N
XLogP4.55
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-[1-(2-methylcyclohexa-2,5-diene-1-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
CID 3482389
N-[2-(1H-indol-3-yl)ethyl]-2-[1-[(4-methoxyphenyl)methylcarbamoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 4985140
2-[1-[(2-fluorophenyl)methylcarbamothioyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide
CID 3857081
N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-[1-[2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
CID 4985093
2-(1-ethylsulfonylpiperidin-4-yl)-N-(2-methoxyethyl)-6-methylpyridine-3-carboxamide
CID 42852218
1-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 27645744
N-[(4-fluorophenyl)methyl]-6-methyl-2-[1-(2-phenylacetyl)piperidin-4-yl]pyridine-3-carboxamide
CID 42868042
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 27644813
N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 110695717
N-[2-(1H-indol-3-yl)ethyl]-6-methylpyrazine-2-carboxamide
CID 146080613
N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 74230811
3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole
CID 110412529

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylsulfonylpiperidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 2-(1-benzylsulfonylpiperidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide (CID 4236861) is 2-(1-benzylsulfonylpiperidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-(1-benzylsulfonylpiperidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 2-(1-benzylsulfonylpiperidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)c(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1.
What is the InChIKey of 2-(1-benzylsulfonylpiperidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide?
The InChIKey is PWHQWTNZVHIFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-21-11-12-26(29(34)30-16-13-24-19-31-27-10-6-5-9-25(24)27)28(32-21)23-14-17-33(18-15-23)37(35,36)20-22-7-3-2-4-8-22/h2-12,19,23,31H,13-18,20H2,1H3,(H,30,34).
What are the key properties of 2-(1-benzylsulfonylpiperidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide?
2-(1-benzylsulfonylpiperidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide has a molecular weight of 516.67 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylsulfonylpiperidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 4236861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).