4-(2,4-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylic acid

C17H15N3O6 — CID 141488870

IUPAC4-(2,4-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylic acid
SMILESCOc1ccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c(OC)c1
InChIInChI=1S/C17H15N3O6/c1-25-9-3-4-12(15(7-9)26-2)18-11-5-6-14(20(23)24)16-10(11)8-13(19-16)17(21)22/h3-8,18-19H,1-2H3,(H,21,22)
InChIKeyFLZWDZMCAAONAE-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.54
Rot. Bonds6

About 4-(2,4-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylic acid

4-(2,4-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylic acid (PubChem CID 141488870) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is 4-(2,4-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,4-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylic acid
PubChem CID141488870
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Name4-(2,4-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylic acid
SMILESCOc1ccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c(OC)c1
InChIInChI=1S/C17H15N3O6/c1-25-9-3-4-12(15(7-9)26-2)18-11-5-6-14(20(23)24)16-10(11)8-13(19-16)17(21)22/h3-8,18-19H,1-2H3,(H,21,22)
InChIKeyFLZWDZMCAAONAE-UHFFFAOYSA-N
XLogP3.54
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate
CID 141488873
7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid
CID 141488777
4-(4-cyanoanilino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide
CID 141488770
4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid
CID 141488774
5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid
CID 141488480
4-(2-methoxyethylamino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide
CID 141488592
N-(4-methoxyphenyl)sulfonyl-4-[3-methoxy-5-(trifluoromethyl)anilino]-7-nitro-1H-indole-2-carboxamide
CID 141488537
4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide
CID 141488696
ethyl 4-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate
CID 141488806
2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline
CID 71903822
2-(5-methoxy-2-nitrophenoxy)acetic acid
CID 91683018
3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102702530

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylic acid?
The IUPAC name of 4-(2,4-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylic acid (CID 141488870) is 4-(2,4-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-(2,4-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-(2,4-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylic acid is COc1ccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylic acid?
The InChIKey is FLZWDZMCAAONAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6/c1-25-9-3-4-12(15(7-9)26-2)18-11-5-6-14(20(23)24)16-10(11)8-13(19-16)17(21)22/h3-8,18-19H,1-2H3,(H,21,22).
What are the key properties of 4-(2,4-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylic acid?
4-(2,4-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylic acid has a molecular weight of 357.32 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 141488870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).