4-(4-cyanoanilino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide

C23H17N5O6S — CID 141488770

IUPAC4-(4-cyanoanilino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4ccc(C#N)cc4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIInChI=1S/C23H17N5O6S/c1-34-16-6-8-17(9-7-16)35(32,33)27-23(29)20-12-18-19(10-11-21(28(30)31)22(18)26-20)25-15-4-2-14(13-24)3-5-15/h2-12,25-26H,1H3,(H,27,29)
InChIKeyNGMLKXKVIUCFFL-UHFFFAOYSA-N
MW491.49 g/mol
LogP3.82
Rot. Bonds7

About 4-(4-cyanoanilino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide

4-(4-cyanoanilino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide (PubChem CID 141488770) has the molecular formula C23H17N5O6S and a molecular weight of 491.49 g/mol. Its IUPAC name is 4-(4-cyanoanilino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-(4-cyanoanilino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide
PubChem CID141488770
Molecular FormulaC23H17N5O6S
Molecular Weight491.49 g/mol
Exact Mass491.09
IUPAC Name4-(4-cyanoanilino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4ccc(C#N)cc4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIInChI=1S/C23H17N5O6S/c1-34-16-6-8-17(9-7-16)35(32,33)27-23(29)20-12-18-19(10-11-21(28(30)31)22(18)26-20)25-15-4-2-14(13-24)3-5-15/h2-12,25-26H,1H3,(H,27,29)
InChIKeyNGMLKXKVIUCFFL-UHFFFAOYSA-N
XLogP3.82
TPSA167.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(2-methoxyethylamino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide
CID 141488592
4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide
CID 141488696
4-(3-acetamidophenyl)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide
CID 148704936
4-(4-methoxyanilino)-3-nitrobenzonitrile
CID 2988965
4-(2,4-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylic acid
CID 141488870
4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid
CID 141488774
5-fluoro-N-(4-methoxyphenyl)-2-nitroaniline
CID 18994149
6-chloro-4-(3-methoxyanilino)-N-(4-methoxyphenyl)sulfonyl-1H-indole-2-carboxamide
CID 141488775
5-methoxy-N-(4-methylphenyl)-2-nitroaniline
CID 67365056
3-(4-fluoroanilino)-4-nitrobenzonitrile
CID 118938253
1-(4-cyanophenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]urea
CID 166182205

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanoanilino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide?
The IUPAC name of 4-(4-cyanoanilino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide (CID 141488770) is 4-(4-cyanoanilino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide.
What is the SMILES notation for 4-(4-cyanoanilino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide?
The canonical SMILES for 4-(4-cyanoanilino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide is COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4ccc(C#N)cc4)ccc([N+](=O)[O-])c3[nH]2)cc1.
What is the InChIKey of 4-(4-cyanoanilino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide?
The InChIKey is NGMLKXKVIUCFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O6S/c1-34-16-6-8-17(9-7-16)35(32,33)27-23(29)20-12-18-19(10-11-21(28(30)31)22(18)26-20)25-15-4-2-14(13-24)3-5-15/h2-12,25-26H,1H3,(H,27,29).
What are the key properties of 4-(4-cyanoanilino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide?
4-(4-cyanoanilino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide has a molecular weight of 491.49 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanoanilino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 141488770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).