5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid

C16H12ClN3O5 — CID 141488480

IUPAC5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid
SMILESCOc1cccc(Nc2c(Cl)cc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c1
InChIInChI=1S/C16H12ClN3O5/c1-25-9-4-2-3-8(5-9)18-14-10-6-12(16(21)22)19-15(10)13(20(23)24)7-11(14)17/h2-7,18-19H,1H3,(H,21,22)
InChIKeySOHCRWNXNILAGQ-UHFFFAOYSA-N
MW361.74 g/mol
LogP4.18
Rot. Bonds5

About 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid

5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid (PubChem CID 141488480) has the molecular formula C16H12ClN3O5 and a molecular weight of 361.74 g/mol. Its IUPAC name is 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid
PubChem CID141488480
Molecular FormulaC16H12ClN3O5
Molecular Weight361.74 g/mol
Exact Mass361.05
IUPAC Name5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid
SMILESCOc1cccc(Nc2c(Cl)cc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c1
InChIInChI=1S/C16H12ClN3O5/c1-25-9-4-2-3-8(5-9)18-14-10-6-12(16(21)22)19-15(10)13(20(23)24)7-11(14)17/h2-7,18-19H,1H3,(H,21,22)
InChIKeySOHCRWNXNILAGQ-UHFFFAOYSA-N
XLogP4.18
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 54.18
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
4-(2,4-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylic acid
CID 141488870
5-(3-methoxyanilino)-1H-pyrrolo[3,2-c][2,6]naphthyridine-2-carboxylic acid
CID 171406059
4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide
CID 141488696
4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid
CID 141488774
3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione
CID 2824412
N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 7995764
3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849
N-(3-methoxyphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
CID 15998893
4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 23857410
N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)-3-methoxybenzamide
CID 50881808
[2-(3-methoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622198

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid (CID 141488480) is 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid is COc1cccc(Nc2c(Cl)cc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c1.
What is the InChIKey of 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid?
The InChIKey is SOHCRWNXNILAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O5/c1-25-9-4-2-3-8(5-9)18-14-10-6-12(16(21)22)19-15(10)13(20(23)24)7-11(14)17/h2-7,18-19H,1H3,(H,21,22).
What are the key properties of 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid?
5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid has a molecular weight of 361.74 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-methoxyanilino)-7-nitro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 141488480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).