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

C26H21ClN6O4S — CID 57390582

IUPACN-(3-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESNc1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1
InChIInChI=1S/C26H21ClN6O4S/c27-16-6-7-21-20(12-16)23(19-5-2-9-31-25(19)34)24(33(21)14-15-8-10-30-22(29)11-15)26(35)32-38(36,37)18-4-1-3-17(28)13-18/h1-13H,14,28H2,(H2,29,30)(H,31,34)(H,32,35)
InChIKeyTVONNSZYYKAVIO-UHFFFAOYSA-N
MW549.01 g/mol
LogP3.38
Rot. Bonds6

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

N-(3-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 57390582) has the molecular formula C26H21ClN6O4S and a molecular weight of 549.01 g/mol. Its IUPAC name is N-(3-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound NameN-(3-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID57390582
Molecular FormulaC26H21ClN6O4S
Molecular Weight549.01 g/mol
Exact Mass548.10
IUPAC NameN-(3-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESNc1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1
InChIInChI=1S/C26H21ClN6O4S/c27-16-6-7-21-20(12-16)23(19-5-2-9-31-25(19)34)24(33(21)14-15-8-10-30-22(29)11-15)26(35)32-38(36,37)18-4-1-3-17(28)13-18/h1-13H,14,28H2,(H2,29,30)(H,31,34)(H,32,35)
InChIKeyTVONNSZYYKAVIO-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-(3-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-(3-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 57390582) is N-(3-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-(3-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-(3-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is Nc1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1.
What is the InChIKey of N-(3-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is TVONNSZYYKAVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O4S/c27-16-6-7-21-20(12-16)23(19-5-2-9-31-25(19)34)24(33(21)14-15-8-10-30-22(29)11-15)26(35)32-38(36,37)18-4-1-3-17(28)13-18/h1-13H,14,28H2,(H2,29,30)(H,31,34)(H,32,35).
What are the key properties of N-(3-aminophenyl)sulfonyl-1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
N-(3-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-(3-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 57390582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).