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

C21H18ClN5O4S — CID 57401174

IUPAC1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccnc(N)c1
InChIInChI=1S/C21H18ClN5O4S/c1-32(30,31)26-21(29)19-18(14-3-2-7-25-20(14)28)15-10-13(22)4-5-16(15)27(19)11-12-6-8-24-17(23)9-12/h2-10H,11H2,1H3,(H2,23,24)(H,25,28)(H,26,29)
InChIKeyVEUORGQIRRXNMS-UHFFFAOYSA-N
MW471.93 g/mol
LogP2.36
Rot. Bonds5

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

1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 57401174) has the molecular formula C21H18ClN5O4S and a molecular weight of 471.93 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID57401174
Molecular FormulaC21H18ClN5O4S
Molecular Weight471.93 g/mol
Exact Mass471.08
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccnc(N)c1
InChIInChI=1S/C21H18ClN5O4S/c1-32(30,31)26-21(29)19-18(14-3-2-7-25-20(14)28)15-10-13(22)4-5-16(15)27(19)11-12-6-8-24-17(23)9-12/h2-10H,11H2,1H3,(H2,23,24)(H,25,28)(H,26,29)
InChIKeyVEUORGQIRRXNMS-UHFFFAOYSA-N
XLogP2.36
TPSA139.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.93
LogP ≤ 52.36
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-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 57401174) is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-methylsulfonyl-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-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is CS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccnc(N)c1.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is VEUORGQIRRXNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4S/c1-32(30,31)26-21(29)19-18(14-3-2-7-25-20(14)28)15-10-13(22)4-5-16(15)27(19)11-12-6-8-24-17(23)9-12/h2-10H,11H2,1H3,(H2,23,24)(H,25,28)(H,26,29).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 471.93 g/mol, XLogP of 2.36, 5 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-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 57401174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).