ethyl 4-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate

C17H14ClN3O4 — CID 141488806

IUPACethyl 4-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3ccccc3Cl)ccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C17H14ClN3O4/c1-2-25-17(22)14-9-10-12(19-13-6-4-3-5-11(13)18)7-8-15(21(23)24)16(10)20-14/h3-9,19-20H,2H2,1H3
InChIKeyFMBSZHDDKJQYPS-UHFFFAOYSA-N
MW359.77 g/mol
LogP4.65
Rot. Bonds5

About ethyl 4-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate

ethyl 4-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate (PubChem CID 141488806) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is ethyl 4-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate
PubChem CID141488806
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC Nameethyl 4-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3ccccc3Cl)ccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C17H14ClN3O4/c1-2-25-17(22)14-9-10-12(19-13-6-4-3-5-11(13)18)7-8-15(21(23)24)16(10)20-14/h3-9,19-20H,2H2,1H3
InChIKeyFMBSZHDDKJQYPS-UHFFFAOYSA-N
XLogP4.65
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 54.65
H-Bond Donors ≤ 52
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

ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate
CID 141488873
ethyl 7-nitro-4-(3-nitroanilino)-1H-indole-2-carboxylate
CID 141488484
ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate
CID 141488772
ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate
CID 141488624
ethyl 4-(1,3-benzodioxol-5-ylamino)-7-nitro-1H-indole-2-carboxylate
CID 141488536
ethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate
CID 169316040
N-(2-chlorophenyl)-5-nitroisoquinolin-8-amine
CID 171393790
ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate
CID 57476196
7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid
CID 141488777
ethyl 4-(3-chloro-4-fluoroanilino)-7-fluoro-6-methyl-1H-indole-2-carboxylate
CID 165179912
ethyl 4-(4-fluoro-3-nitroanilino)-6-methyl-1H-indole-2-carboxylate
CID 165179878
ethyl 7-fluoro-4-(3-fluoro-4-phenoxyanilino)-1H-indole-2-carboxylate
CID 165179889

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate (CID 141488806) is ethyl 4-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate is CCOC(=O)c1cc2c(Nc3ccccc3Cl)ccc([N+](=O)[O-])c2[nH]1.
What is the InChIKey of ethyl 4-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate?
The InChIKey is FMBSZHDDKJQYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c1-2-25-17(22)14-9-10-12(19-13-6-4-3-5-11(13)18)7-8-15(21(23)24)16(10)20-14/h3-9,19-20H,2H2,1H3.
What are the key properties of ethyl 4-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate?
ethyl 4-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate has a molecular weight of 359.77 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate is sourced from PubChem (CID 141488806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).