[2-(1H-indol-3-yl)-2-oxoethyl] 3-nitrobenzoate

C17H12N2O5 — CID 2689569

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O5/c20-16(14-9-18-15-7-2-1-6-13(14)15)10-24-17(21)11-4-3-5-12(8-11)19(22)23/h1-9,18H,10H2
InChIKeyZALUGFBEWKIMQJ-UHFFFAOYSA-N
MW324.29 g/mol
LogP3.12
Rot. Bonds5

About [2-(1H-indol-3-yl)-2-oxoethyl] 3-nitrobenzoate

[2-(1H-indol-3-yl)-2-oxoethyl] 3-nitrobenzoate (PubChem CID 2689569) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 3-nitrobenzoate
PubChem CID2689569
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N2O5/c20-16(14-9-18-15-7-2-1-6-13(14)15)10-24-17(21)11-4-3-5-12(8-11)19(22)23/h1-9,18H,10H2
InChIKeyZALUGFBEWKIMQJ-UHFFFAOYSA-N
XLogP3.12
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.12
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

Methyl indole-3-carboxylate
CID 589098
Ethanone, 2-(acetyloxy)-1-(1H-indol-3-yl)-
CID 214011
methyl 1H-indole-4-carboxylate
CID 2733668
SB 203186
CID 3272300
4-[2-(1H-Indol-3-yl)-2-oxo-acetylamino]-benzoic acid methyl ester
CID 2176047
1-Piperidinylethyl-1H-indole-3-carboxylate hydrochloride
CID 9926639
Methyl 3-indoleglyoxylate
CID 588944
Nortropisetron
CID 10199314
(1-butylpiperidin-4-yl)methyl 1H-indole-3-carboxylate
CID 10852772
1H-indole-3-carboxylic acid 1-(3-carboxy-propyl)-piperidin-4-ylmethyl ester
CID 53318069
Ethyl 3-indolylglyoxylate
CID 101242
Ethyl Indole-3-carboxylate
CID 247965

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-nitrobenzoate (CID 2689569) is [2-(1H-indol-3-yl)-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 3-nitrobenzoate is O=C(OCC(=O)c1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is ZALUGFBEWKIMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c20-16(14-9-18-15-7-2-1-6-13(14)15)10-24-17(21)11-4-3-5-12(8-11)19(22)23/h1-9,18H,10H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 3-nitrobenzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 324.29 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 2689569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).