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

C24H24ClN5O4S — CID 57402988

IUPAC1-[(2-amino-4-pyridinyl)methyl]-N-tert-butylsulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccnc(N)c1
InChIInChI=1S/C24H24ClN5O4S/c1-24(2,3)35(33,34)29-23(32)21-20(16-5-4-9-28-22(16)31)17-12-15(25)6-7-18(17)30(21)13-14-8-10-27-19(26)11-14/h4-12H,13H2,1-3H3,(H2,26,27)(H,28,31)(H,29,32)
InChIKeyINZAKULQCQOAAU-UHFFFAOYSA-N
MW514.01 g/mol
LogP3.53
Rot. Bonds5

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

1-[(2-amino-4-pyridinyl)methyl]-N-tert-butylsulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 57402988) has the molecular formula C24H24ClN5O4S and a molecular weight of 514.01 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-N-tert-butylsulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-N-tert-butylsulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID57402988
Molecular FormulaC24H24ClN5O4S
Molecular Weight514.01 g/mol
Exact Mass513.12
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-N-tert-butylsulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccnc(N)c1
InChIInChI=1S/C24H24ClN5O4S/c1-24(2,3)35(33,34)29-23(32)21-20(16-5-4-9-28-22(16)31)17-12-15(25)6-7-18(17)30(21)13-14-8-10-27-19(26)11-14/h4-12H,13H2,1-3H3,(H2,26,27)(H,28,31)(H,29,32)
InChIKeyINZAKULQCQOAAU-UHFFFAOYSA-N
XLogP3.53
TPSA139.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.01
LogP ≤ 53.53
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]-N-tert-butylsulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-N-tert-butylsulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 57402988) is 1-[(2-amino-4-pyridinyl)methyl]-N-tert-butylsulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-N-tert-butylsulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-N-tert-butylsulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is CC(C)(C)S(=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]-N-tert-butylsulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is INZAKULQCQOAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O4S/c1-24(2,3)35(33,34)29-23(32)21-20(16-5-4-9-28-22(16)31)17-12-15(25)6-7-18(17)30(21)13-14-8-10-27-19(26)11-14/h4-12H,13H2,1-3H3,(H2,26,27)(H,28,31)(H,29,32).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-N-tert-butylsulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
1-[(2-amino-4-pyridinyl)methyl]-N-tert-butylsulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 514.01 g/mol, XLogP of 3.53, 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]-N-tert-butylsulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 57402988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).