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

C28H27FN4O6S — CID 25224500

IUPAC5-tert-butyl-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C28H27FN4O6S/c1-28(2,3)17-6-11-23-21(14-17)24(20-5-4-12-30-26(20)34)25(27(35)31-40(38,39)19-8-9-19)32(23)15-16-13-18(33(36)37)7-10-22(16)29/h4-7,10-14,19H,8-9,15H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyRMRVCNCXYUTRJC-UHFFFAOYSA-N
MW566.61 g/mol
LogP4.61
Rot. Bonds7

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

5-tert-butyl-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 25224500) has the molecular formula C28H27FN4O6S and a molecular weight of 566.61 g/mol. Its IUPAC name is 5-tert-butyl-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID25224500
Molecular FormulaC28H27FN4O6S
Molecular Weight566.61 g/mol
Exact Mass566.16
IUPAC Name5-tert-butyl-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C28H27FN4O6S/c1-28(2,3)17-6-11-23-21(14-17)24(20-5-4-12-30-26(20)34)25(27(35)31-40(38,39)19-8-9-19)32(23)15-16-13-18(33(36)37)7-10-22(16)29/h4-7,10-14,19H,8-9,15H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyRMRVCNCXYUTRJC-UHFFFAOYSA-N
XLogP4.61
TPSA144.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 54.61
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

N-(Cyclopropylsulfonyl)-1-(2,5-Difluorobenzyl)-6-Fluoro-5-Methyl-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-1h-Indole-2-Carboxamide
CID 56593147
1-[(2-fluoro-5-nitro-phenyl)methyl]-5-methyl-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25226009
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
N-cyclopropylsulfonyl-6-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 156016547
N-[4-(butylsulfonylamino)phenyl]-5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]indole-2-carboxamide
CID 23573445
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
1-[(2,5-difluorophenyl)methyl]-5-ethyl-N-ethylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25226010
1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
CID 25226183

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 25224500) is 5-tert-butyl-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-tert-butyl-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is CC(C)(C)c1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 5-tert-butyl-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is RMRVCNCXYUTRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O6S/c1-28(2,3)17-6-11-23-21(14-17)24(20-5-4-12-30-26(20)34)25(27(35)31-40(38,39)19-8-9-19)32(23)15-16-13-18(33(36)37)7-10-22(16)29/h4-7,10-14,19H,8-9,15H2,1-3H3,(H,30,34)(H,31,35).
What are the key properties of 5-tert-butyl-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
5-tert-butyl-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 566.61 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 25224500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).