N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide

C25H31ClN4O3S — CID 144791405

IUPACN-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide
SMILESCCS(=O)N1CCC(Cn2c(C)c(C(=O)NCc3c(Cl)cc(C)[nH]c3=O)c3ccccc32)CC1
InChIInChI=1S/C25H31ClN4O3S/c1-4-34(33)29-11-9-18(10-12-29)15-30-17(3)23(19-7-5-6-8-22(19)30)25(32)27-14-20-21(26)13-16(2)28-24(20)31/h5-8,13,18H,4,9-12,14-15H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyBJLFKZFLYVCZKG-UHFFFAOYSA-N
MW503.07 g/mol
LogP3.93
Rot. Bonds7

About N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide

N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide (PubChem CID 144791405) has the molecular formula C25H31ClN4O3S and a molecular weight of 503.07 g/mol. Its IUPAC name is N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide
PubChem CID144791405
Molecular FormulaC25H31ClN4O3S
Molecular Weight503.07 g/mol
Exact Mass502.18
IUPAC NameN-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide
SMILESCCS(=O)N1CCC(Cn2c(C)c(C(=O)NCc3c(Cl)cc(C)[nH]c3=O)c3ccccc32)CC1
InChIInChI=1S/C25H31ClN4O3S/c1-4-34(33)29-11-9-18(10-12-29)15-30-17(3)23(19-7-5-6-8-22(19)30)25(32)27-14-20-21(26)13-16(2)28-24(20)31/h5-8,13,18H,4,9-12,14-15H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyBJLFKZFLYVCZKG-UHFFFAOYSA-N
XLogP3.93
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.07
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide?
The IUPAC name of N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide (CID 144791405) is N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide.
What is the SMILES notation for N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide?
The canonical SMILES for N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide is CCS(=O)N1CCC(Cn2c(C)c(C(=O)NCc3c(Cl)cc(C)[nH]c3=O)c3ccccc32)CC1.
What is the InChIKey of N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide?
The InChIKey is BJLFKZFLYVCZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O3S/c1-4-34(33)29-11-9-18(10-12-29)15-30-17(3)23(19-7-5-6-8-22(19)30)25(32)27-14-20-21(26)13-16(2)28-24(20)31/h5-8,13,18H,4,9-12,14-15H2,1-3H3,(H,27,32)(H,28,31).
What are the key properties of N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide?
N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide has a molecular weight of 503.07 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide is sourced from PubChem (CID 144791405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).