1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

C27H19ClN6O4S — CID 57394184

IUPAC1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)cc1
InChIInChI=1S/C27H19ClN6O4S/c28-18-5-8-22-21(13-18)24(20-2-1-10-32-26(20)35)25(34(22)15-17-9-11-31-23(30)12-17)27(36)33-39(37,38)19-6-3-16(14-29)4-7-19/h1-13H,15H2,(H2,30,31)(H,32,35)(H,33,36)
InChIKeyKZCQYXHBVDUVCJ-UHFFFAOYSA-N
MW559.01 g/mol
LogP3.67
Rot. Bonds6

About 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 57394184) has the molecular formula C27H19ClN6O4S and a molecular weight of 559.01 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID57394184
Molecular FormulaC27H19ClN6O4S
Molecular Weight559.01 g/mol
Exact Mass558.09
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)cc1
InChIInChI=1S/C27H19ClN6O4S/c28-18-5-8-22-21(13-18)24(20-2-1-10-32-26(20)35)25(34(22)15-17-9-11-31-23(30)12-17)27(36)33-39(37,38)19-6-3-16(14-29)4-7-19/h1-13H,15H2,(H2,30,31)(H,32,35)(H,33,36)
InChIKeyKZCQYXHBVDUVCJ-UHFFFAOYSA-N
XLogP3.67
TPSA163.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.01
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 57394184) is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is N#Cc1ccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)cc1.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is KZCQYXHBVDUVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN6O4S/c28-18-5-8-22-21(13-18)24(20-2-1-10-32-26(20)35)25(34(22)15-17-9-11-31-23(30)12-17)27(36)33-39(37,38)19-6-3-16(14-29)4-7-19/h1-13H,15H2,(H2,30,31)(H,32,35)(H,33,36).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 559.01 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 57394184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).