ethyl 4-(1,3-benzodioxol-5-ylamino)-7-nitro-1H-indole-2-carboxylate

C18H15N3O6 — CID 141488536

IUPACethyl 4-(1,3-benzodioxol-5-ylamino)-7-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3ccc4c(c3)OCO4)ccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C18H15N3O6/c1-2-25-18(22)13-8-11-12(4-5-14(21(23)24)17(11)20-13)19-10-3-6-15-16(7-10)27-9-26-15/h3-8,19-20H,2,9H2,1H3
InChIKeyCNZWUMZBEYKMQP-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.73
Rot. Bonds5

About ethyl 4-(1,3-benzodioxol-5-ylamino)-7-nitro-1H-indole-2-carboxylate

ethyl 4-(1,3-benzodioxol-5-ylamino)-7-nitro-1H-indole-2-carboxylate (PubChem CID 141488536) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-ylamino)-7-nitro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-ylamino)-7-nitro-1H-indole-2-carboxylate
PubChem CID141488536
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Nameethyl 4-(1,3-benzodioxol-5-ylamino)-7-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Nc3ccc4c(c3)OCO4)ccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C18H15N3O6/c1-2-25-18(22)13-8-11-12(4-5-14(21(23)24)17(11)20-13)19-10-3-6-15-16(7-10)27-9-26-15/h3-8,19-20H,2,9H2,1H3
InChIKeyCNZWUMZBEYKMQP-UHFFFAOYSA-N
XLogP3.73
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.73
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 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-(2-chloroanilino)-7-nitro-1H-indole-2-carboxylate
CID 141488806
ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate
CID 141488873
ethyl 4-chloro-5-fluoro-7-nitro-1H-indole-2-carboxylate
CID 141488624
ethyl 4-(4-fluoro-3-nitroanilino)-6-methyl-1H-indole-2-carboxylate
CID 165179878
ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate
CID 8701091
N-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide
CID 7406884
4-(3-cyanoanilino)-7-nitro-1H-indole-2-carboxylic acid
CID 141488774
N-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine
CID 21329321
N-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine
CID 21329304
ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
CID 2106204

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylamino)-7-nitro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylamino)-7-nitro-1H-indole-2-carboxylate (CID 141488536) is ethyl 4-(1,3-benzodioxol-5-ylamino)-7-nitro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-ylamino)-7-nitro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-ylamino)-7-nitro-1H-indole-2-carboxylate is CCOC(=O)c1cc2c(Nc3ccc4c(c3)OCO4)ccc([N+](=O)[O-])c2[nH]1.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-ylamino)-7-nitro-1H-indole-2-carboxylate?
The InChIKey is CNZWUMZBEYKMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c1-2-25-18(22)13-8-11-12(4-5-14(21(23)24)17(11)20-13)19-10-3-6-15-16(7-10)27-9-26-15/h3-8,19-20H,2,9H2,1H3.
What are the key properties of ethyl 4-(1,3-benzodioxol-5-ylamino)-7-nitro-1H-indole-2-carboxylate?
ethyl 4-(1,3-benzodioxol-5-ylamino)-7-nitro-1H-indole-2-carboxylate has a molecular weight of 369.33 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-ylamino)-7-nitro-1H-indole-2-carboxylate is sourced from PubChem (CID 141488536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).