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

C26H21ClN6O4S — CID 57392356

IUPACN-(2-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESNc1cc(Cn2c(C(=O)NS(=O)(=O)c3ccccc3N)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1
InChIInChI=1S/C26H21ClN6O4S/c27-16-7-8-20-18(13-16)23(17-4-3-10-31-25(17)34)24(33(20)14-15-9-11-30-22(29)12-15)26(35)32-38(36,37)21-6-2-1-5-19(21)28/h1-13H,14,28H2,(H2,29,30)(H,31,34)(H,32,35)
InChIKeyGZWVEACOTVPIEK-UHFFFAOYSA-N
MW549.01 g/mol
LogP3.38
Rot. Bonds6

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

N-(2-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 57392356) has the molecular formula C26H21ClN6O4S and a molecular weight of 549.01 g/mol. Its IUPAC name is N-(2-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID57392356
Molecular FormulaC26H21ClN6O4S
Molecular Weight549.01 g/mol
Exact Mass548.10
IUPAC NameN-(2-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESNc1cc(Cn2c(C(=O)NS(=O)(=O)c3ccccc3N)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1
InChIInChI=1S/C26H21ClN6O4S/c27-16-7-8-20-18(13-16)23(17-4-3-10-31-25(17)34)24(33(20)14-15-9-11-30-22(29)12-15)26(35)32-38(36,37)21-6-2-1-5-19(21)28/h1-13H,14,28H2,(H2,29,30)(H,31,34)(H,32,35)
InChIKeyGZWVEACOTVPIEK-UHFFFAOYSA-N
XLogP3.38
TPSA165.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.01
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 57392356) is N-(2-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is Nc1cc(Cn2c(C(=O)NS(=O)(=O)c3ccccc3N)c(-c3ccc[nH]c3=O)c3cc(Cl)ccc32)ccn1.
What is the InChIKey of N-(2-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is GZWVEACOTVPIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O4S/c27-16-7-8-20-18(13-16)23(17-4-3-10-31-25(17)34)24(33(20)14-15-9-11-30-22(29)12-15)26(35)32-38(36,37)21-6-2-1-5-19(21)28/h1-13H,14,28H2,(H2,29,30)(H,31,34)(H,32,35).
What are the key properties of N-(2-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
N-(2-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 549.01 g/mol, XLogP of 3.38, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 57392356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).