ethyl 7-acetyl-3-nitro-1H-indole-2-carboxylate

C13H12N2O5 — CID 10356065

IUPACethyl 7-acetyl-3-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(C(C)=O)cccc2c1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O5/c1-3-20-13(17)11-12(15(18)19)9-6-4-5-8(7(2)16)10(9)14-11/h4-6,14H,3H2,1-2H3
InChIKeyANQPGAXVBVYNGS-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.46
Rot. Bonds4

About ethyl 7-acetyl-3-nitro-1H-indole-2-carboxylate

ethyl 7-acetyl-3-nitro-1H-indole-2-carboxylate (PubChem CID 10356065) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 7-acetyl-3-nitro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-acetyl-3-nitro-1H-indole-2-carboxylate
PubChem CID10356065
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Nameethyl 7-acetyl-3-nitro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(C(C)=O)cccc2c1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O5/c1-3-20-13(17)11-12(15(18)19)9-6-4-5-8(7(2)16)10(9)14-11/h4-6,14H,3H2,1-2H3
InChIKeyANQPGAXVBVYNGS-UHFFFAOYSA-N
XLogP2.46
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.46
H-Bond Donors ≤ 51
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 7-acetyl-3-methyl-1H-indole-2-carboxylate
CID 14905464
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 2-nitro-3-(2-oxopropyl)benzoate
CID 134642479
ethyl 5-methoxy-3-nitro-1H-indole-2-carboxylate
CID 141442402
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
ethyl 3-nitro-1-benzofuran-2-carboxylate
CID 154251885
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 2-(3-acetyl-2-nitrophenoxy)butanoate
CID 139715530
ethyl 2-methyl-4-oxo-1H-quinoline-8-carboxylate
CID 905569
ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate
CID 734639
3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid
CID 134644332
acetyl chloride;ethyl 7-acetyl-1H-indole-2-carboxylate
CID 161410841

Frequently Asked Questions

What is the IUPAC name of ethyl 7-acetyl-3-nitro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 7-acetyl-3-nitro-1H-indole-2-carboxylate (CID 10356065) is ethyl 7-acetyl-3-nitro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 7-acetyl-3-nitro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 7-acetyl-3-nitro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(C(C)=O)cccc2c1[N+](=O)[O-].
What is the InChIKey of ethyl 7-acetyl-3-nitro-1H-indole-2-carboxylate?
The InChIKey is ANQPGAXVBVYNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-3-20-13(17)11-12(15(18)19)9-6-4-5-8(7(2)16)10(9)14-11/h4-6,14H,3H2,1-2H3.
What are the key properties of ethyl 7-acetyl-3-nitro-1H-indole-2-carboxylate?
ethyl 7-acetyl-3-nitro-1H-indole-2-carboxylate has a molecular weight of 276.25 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-acetyl-3-nitro-1H-indole-2-carboxylate is sourced from PubChem (CID 10356065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).