ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate

C19H19N3O6 — CID 141488873

IUPACethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3cccc(OC)c3OC)ccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C19H19N3O6/c1-4-28-19(23)14-10-11-12(8-9-15(22(24)25)17(11)21-14)20-13-6-5-7-16(26-2)18(13)27-3/h5-10,20-21H,4H2,1-3H3
InChIKeyBLQOBNDVDCPQEX-UHFFFAOYSA-N
MW385.38 g/mol
LogP4.01
Rot. Bonds7

About ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate

ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate (PubChem CID 141488873) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate
PubChem CID141488873
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Nameethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3cccc(OC)c3OC)ccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C19H19N3O6/c1-4-28-19(23)14-10-11-12(8-9-15(22(24)25)17(11)21-14)20-13-6-5-7-16(26-2)18(13)27-3/h5-10,20-21H,4H2,1-3H3
InChIKeyBLQOBNDVDCPQEX-UHFFFAOYSA-N
XLogP4.01
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-chloroanilino)-7-nitro-1H-indole-2-carboxylate
CID 141488806
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-(1,3-benzodioxol-5-ylamino)-7-nitro-1H-indole-2-carboxylate
CID 141488536
4-(2,4-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylic acid
CID 141488870
ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate
CID 141488624
7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid
CID 141488777
ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate
CID 21255393
ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate
CID 57476196
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
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2528009

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate (CID 141488873) is ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate is CCOC(=O)c1cc2c(Nc3cccc(OC)c3OC)ccc([N+](=O)[O-])c2[nH]1.
What is the InChIKey of ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate?
The InChIKey is BLQOBNDVDCPQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-4-28-19(23)14-10-11-12(8-9-15(22(24)25)17(11)21-14)20-13-6-5-7-16(26-2)18(13)27-3/h5-10,20-21H,4H2,1-3H3.
What are the key properties of ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate?
ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate has a molecular weight of 385.38 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate is sourced from PubChem (CID 141488873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).