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

C23H19FN4O6S — CID 25226009

IUPAC1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(C)(=O)=O)n2Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C23H19FN4O6S/c1-13-5-8-19-17(10-13)20(16-4-3-9-25-22(16)29)21(23(30)26-35(2,33)34)27(19)12-14-11-15(28(31)32)6-7-18(14)24/h3-11H,12H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyDBBJRRGIVRULBB-UHFFFAOYSA-N
MW498.49 g/mol
LogP3.09
Rot. Bonds6

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

1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 25226009) has the molecular formula C23H19FN4O6S and a molecular weight of 498.49 g/mol. Its IUPAC name is 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID25226009
Molecular FormulaC23H19FN4O6S
Molecular Weight498.49 g/mol
Exact Mass498.10
IUPAC Name1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(C)(=O)=O)n2Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C23H19FN4O6S/c1-13-5-8-19-17(10-13)20(16-4-3-9-25-22(16)29)21(23(30)26-35(2,33)34)27(19)12-14-11-15(28(31)32)6-7-18(14)24/h3-11H,12H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyDBBJRRGIVRULBB-UHFFFAOYSA-N
XLogP3.09
TPSA144.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 53.09
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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Related Compounds

2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-nitro-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 11814015
N-(Cyclopropylsulfonyl)-1-(2,5-Difluorobenzyl)-6-Fluoro-5-Methyl-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-1h-Indole-2-Carboxamide
CID 56593147
N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitro-phenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25226549
N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-5-nitro-phenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25227113
N-(dimethylsulfamoyl)-1-[(2-fluoro-5-nitro-phenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 58132616
1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 166635064
N-cyclopropylsulfonyl-6-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 156016547
[4-[[[1-[(3-Carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 11814014
5-tert-butyl-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitro-phenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25224500
N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitro-phenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
CID 25224682
N-cyclopropylsulfonyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25225632
N-cyclopropylsulfonyl-1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25226007

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 25226009) is 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(C)(=O)=O)n2Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is DBBJRRGIVRULBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O6S/c1-13-5-8-19-17(10-13)20(16-4-3-9-25-22(16)29)21(23(30)26-35(2,33)34)27(19)12-14-11-15(28(31)32)6-7-18(14)24/h3-11H,12H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 498.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 25226009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).