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

C19H16N2O5 — CID 1497608

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESO=C(CCc1c[nH]c2ccccc12)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N2O5/c22-18(13-4-3-5-15(10-13)21(24)25)12-26-19(23)9-8-14-11-20-17-7-2-1-6-16(14)17/h1-7,10-11,20H,8-9,12H2
InChIKeyBWIHSBOCRRHIMI-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.43
Rot. Bonds7

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

[2-(3-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (PubChem CID 1497608) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
PubChem CID1497608
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESO=C(CCc1c[nH]c2ccccc12)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N2O5/c22-18(13-4-3-5-15(10-13)21(24)25)12-26-19(23)9-8-14-11-20-17-7-2-1-6-16(14)17/h1-7,10-11,20H,8-9,12H2
InChIKeyBWIHSBOCRRHIMI-UHFFFAOYSA-N
XLogP3.43
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.43
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

[2-(4-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 16645384
[2-(3-fluorophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 8675713
[2-(3-bromophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2362813
(3-nitrophenyl) 3-(1H-indol-3-yl)propanoate
CID 4813393
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 4844045
[2-(4-fluorophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2146219
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169259
[2-(3-nitrophenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 126007709
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 3485134
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2556581
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2128394

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (CID 1497608) is [2-(3-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is O=C(CCc1c[nH]c2ccccc12)OCC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The InChIKey is BWIHSBOCRRHIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c22-18(13-4-3-5-15(10-13)21(24)25)12-26-19(23)9-8-14-11-20-17-7-2-1-6-16(14)17/h1-7,10-11,20H,8-9,12H2.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
[2-(3-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 352.35 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 1497608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).