4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide

C23H17F3N4O6S — CID 141488696

IUPAC4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide
SMILESCOc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc23)c1
InChIInChI=1S/C23H17F3N4O6S/c1-36-15-4-2-3-14(11-15)27-18-9-10-20(30(32)33)21-17(18)12-19(28-21)22(31)29-37(34,35)16-7-5-13(6-8-16)23(24,25)26/h2-12,27-28H,1H3,(H,29,31)
InChIKeyFCQOENRQXOWYBW-UHFFFAOYSA-N
MW534.47 g/mol
LogP4.97
Rot. Bonds7

About 4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide

4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide (PubChem CID 141488696) has the molecular formula C23H17F3N4O6S and a molecular weight of 534.47 g/mol. Its IUPAC name is 4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide
PubChem CID141488696
Molecular FormulaC23H17F3N4O6S
Molecular Weight534.47 g/mol
Exact Mass534.08
IUPAC Name4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide
SMILESCOc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc23)c1
InChIInChI=1S/C23H17F3N4O6S/c1-36-15-4-2-3-14(11-15)27-18-9-10-20(30(32)33)21-17(18)12-19(28-21)22(31)29-37(34,35)16-7-5-13(6-8-16)23(24,25)26/h2-12,27-28H,1H3,(H,29,31)
InChIKeyFCQOENRQXOWYBW-UHFFFAOYSA-N
XLogP4.97
TPSA143.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.47
LogP ≤ 54.97
H-Bond Donors ≤ 53
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-(4-methoxyphenyl)sulfonyl-4-[3-methoxy-5-(trifluoromethyl)anilino]-7-nitro-1H-indole-2-carboxamide
CID 141488537
4-(4-cyanoanilino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide
CID 141488770
4-(2-methoxyethylamino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide
CID 141488592
7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid
CID 141488777
4-(3-acetamidophenyl)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide
CID 148704936
ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate
CID 141488772
4-(2,4-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylic acid
CID 141488870
5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid
CID 141488480
ethyl 7-nitro-4-(3-nitroanilino)-1H-indole-2-carboxylate
CID 141488484
7-chloro-N-(4-fluorophenyl)sulfonyl-4-(3-methoxyanilino)-1-methylindole-2-carboxamide
CID 141488516
4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid
CID 141488774
ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate
CID 141488873

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide?
The IUPAC name of 4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide (CID 141488696) is 4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for 4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for 4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide is COc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc23)c1.
What is the InChIKey of 4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide?
The InChIKey is FCQOENRQXOWYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O6S/c1-36-15-4-2-3-14(11-15)27-18-9-10-20(30(32)33)21-17(18)12-19(28-21)22(31)29-37(34,35)16-7-5-13(6-8-16)23(24,25)26/h2-12,27-28H,1H3,(H,29,31).
What are the key properties of 4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide?
4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide has a molecular weight of 534.47 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 141488696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).