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

C26H23FN4O6S — CID 25227113

IUPACN-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C26H23FN4O6S/c1-2-15-5-10-22-20(12-15)23(19-4-3-11-28-25(19)32)24(26(33)29-38(36,37)18-7-8-18)30(22)14-16-13-17(31(34)35)6-9-21(16)27/h3-6,9-13,18H,2,7-8,14H2,1H3,(H,28,32)(H,29,33)
InChIKeyQJUZHVXWBUOUDB-UHFFFAOYSA-N
MW538.56 g/mol
LogP3.88
Rot. Bonds8

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

N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 25227113) has the molecular formula C26H23FN4O6S and a molecular weight of 538.56 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID25227113
Molecular FormulaC26H23FN4O6S
Molecular Weight538.56 g/mol
Exact Mass538.13
IUPAC NameN-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C26H23FN4O6S/c1-2-15-5-10-22-20(12-15)23(19-4-3-11-28-25(19)32)24(26(33)29-38(36,37)18-7-8-18)30(22)14-16-13-17(31(34)35)6-9-21(16)27/h3-6,9-13,18H,2,7-8,14H2,1H3,(H,28,32)(H,29,33)
InChIKeyQJUZHVXWBUOUDB-UHFFFAOYSA-N
XLogP3.88
TPSA144.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 53.88
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 N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 25227113) is N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is QJUZHVXWBUOUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O6S/c1-2-15-5-10-22-20(12-15)23(19-4-3-11-28-25(19)32)24(26(33)29-38(36,37)18-7-8-18)30(22)14-16-13-17(31(34)35)6-9-21(16)27/h3-6,9-13,18H,2,7-8,14H2,1H3,(H,28,32)(H,29,33).
What are the key properties of N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 538.56 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 25227113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).