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

C27H22ClN5O4S — CID 57396014

IUPAC1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)cc1
InChIInChI=1S/C27H22ClN5O4S/c1-16-4-7-19(8-5-16)38(36,37)32-27(35)25-24(20-3-2-11-31-26(20)34)21-14-18(28)6-9-22(21)33(25)15-17-10-12-30-23(29)13-17/h2-14H,15H2,1H3,(H2,29,30)(H,31,34)(H,32,35)
InChIKeyTYQXQLWAMKVDSA-UHFFFAOYSA-N
MW548.02 g/mol
LogP4.10
Rot. Bonds6

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

1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 57396014) has the molecular formula C27H22ClN5O4S and a molecular weight of 548.02 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID57396014
Molecular FormulaC27H22ClN5O4S
Molecular Weight548.02 g/mol
Exact Mass547.11
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)cc1
InChIInChI=1S/C27H22ClN5O4S/c1-16-4-7-19(8-5-16)38(36,37)32-27(35)25-24(20-3-2-11-31-26(20)34)21-14-18(28)6-9-22(21)33(25)15-17-10-12-30-23(29)13-17/h2-14H,15H2,1H3,(H2,29,30)(H,31,34)(H,32,35)
InChIKeyTYQXQLWAMKVDSA-UHFFFAOYSA-N
XLogP4.10
TPSA139.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.02
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-methylphenyl)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-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 57396014) is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-methylphenyl)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-methylphenyl)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-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is 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-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is TYQXQLWAMKVDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O4S/c1-16-4-7-19(8-5-16)38(36,37)32-27(35)25-24(20-3-2-11-31-26(20)34)21-14-18(28)6-9-22(21)33(25)15-17-10-12-30-23(29)13-17/h2-14H,15H2,1H3,(H2,29,30)(H,31,34)(H,32,35).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 548.02 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 57396014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).