4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid

C16H10N4O4 — CID 141488774

IUPAC4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid
SMILESN#Cc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c1
InChIInChI=1S/C16H10N4O4/c17-8-9-2-1-3-10(6-9)18-12-4-5-14(20(23)24)15-11(12)7-13(19-15)16(21)22/h1-7,18-19H,(H,21,22)
InChIKeyPSSWOTJOSSUCCD-UHFFFAOYSA-N
MW322.28 g/mol
LogP3.39
Rot. Bonds4

About 4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid

4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid (PubChem CID 141488774) has the molecular formula C16H10N4O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is 4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid
PubChem CID141488774
Molecular FormulaC16H10N4O4
Molecular Weight322.28 g/mol
Exact Mass322.07
IUPAC Name4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid
SMILESN#Cc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c1
InChIInChI=1S/C16H10N4O4/c17-8-9-2-1-3-10(6-9)18-12-4-5-14(20(23)24)15-11(12)7-13(19-15)16(21)22/h1-7,18-19H,(H,21,22)
InChIKeyPSSWOTJOSSUCCD-UHFFFAOYSA-N
XLogP3.39
TPSA132.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid
CID 141488777
3-(4-acetyl-2-nitroanilino)benzonitrile
CID 9283379
ethyl 7-nitro-4-(3-nitroanilino)-1H-indole-2-carboxylate
CID 141488484
4-(4-cyanoanilino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide
CID 141488770
ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate
CID 141488772
N-tert-butyl-4-(3-cyanoanilino)-3-nitrobenzenesulfonamide
CID 9283404
5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid
CID 141488480
3-(4-fluoroanilino)-4-nitrobenzonitrile
CID 118938253
3-(3-chloro-2-nitroanilino)benzonitrile
CID 104838745
4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide
CID 141488696
3-(3-methylsulfanylanilino)-4-nitrobenzoic acid
CID 82769534
3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid
CID 155290854

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid?
The IUPAC name of 4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid (CID 141488774) is 4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid is N#Cc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c1.
What is the InChIKey of 4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid?
The InChIKey is PSSWOTJOSSUCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O4/c17-8-9-2-1-3-10(6-9)18-12-4-5-14(20(23)24)15-11(12)7-13(19-15)16(21)22/h1-7,18-19H,(H,21,22).
What are the key properties of 4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid?
4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid has a molecular weight of 322.28 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 141488774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).