5-chloro-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

C24H18ClFN4O6S — CID 25226922

IUPAC5-chloro-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESO=C(NS(=O)(=O)C1CC1)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C24H18ClFN4O6S/c25-14-3-8-20-18(11-14)21(17-2-1-9-27-23(17)31)22(24(32)28-37(35,36)16-5-6-16)29(20)12-13-10-15(30(33)34)4-7-19(13)26/h1-4,7-11,16H,5-6,12H2,(H,27,31)(H,28,32)
InChIKeyYMAQZTHYXXGVMU-UHFFFAOYSA-N
MW544.95 g/mol
LogP3.97
Rot. Bonds7

About 5-chloro-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

5-chloro-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 25226922) has the molecular formula C24H18ClFN4O6S and a molecular weight of 544.95 g/mol. Its IUPAC name is 5-chloro-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID25226922
Molecular FormulaC24H18ClFN4O6S
Molecular Weight544.95 g/mol
Exact Mass544.06
IUPAC Name5-chloro-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESO=C(NS(=O)(=O)C1CC1)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C24H18ClFN4O6S/c25-14-3-8-20-18(11-14)21(17-2-1-9-27-23(17)31)22(24(32)28-37(35,36)16-5-6-16)29(20)12-13-10-15(30(33)34)4-7-19(13)26/h1-4,7-11,16H,5-6,12H2,(H,27,31)(H,28,32)
InChIKeyYMAQZTHYXXGVMU-UHFFFAOYSA-N
XLogP3.97
TPSA144.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.95
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 5-chloro-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 25226922) is 5-chloro-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is O=C(NS(=O)(=O)C1CC1)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 5-chloro-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is YMAQZTHYXXGVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O6S/c25-14-3-8-20-18(11-14)21(17-2-1-9-27-23(17)31)22(24(32)28-37(35,36)16-5-6-16)29(20)12-13-10-15(30(33)34)4-7-19(13)26/h1-4,7-11,16H,5-6,12H2,(H,27,31)(H,28,32).
What are the key properties of 5-chloro-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
5-chloro-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 544.95 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 25226922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).