[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-nitrobenzoate

C18H16N2O5 — CID 3568979

IUPAC[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-nitrobenzoate
SMILESCC1Cc2ccccc2N1C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O5/c1-12-10-14-4-2-3-5-16(14)19(12)17(21)11-25-18(22)13-6-8-15(9-7-13)20(23)24/h2-9,12H,10-11H2,1H3
InChIKeyZENZOKLOCPWWON-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.73
Rot. Bonds4

About [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-nitrobenzoate

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-nitrobenzoate (PubChem CID 3568979) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-nitrobenzoate
PubChem CID3568979
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-nitrobenzoate
SMILESCC1Cc2ccccc2N1C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O5/c1-12-10-14-4-2-3-5-16(14)19(12)17(21)11-25-18(22)13-6-8-15(9-7-13)20(23)24/h2-9,12H,10-11H2,1H3
InChIKeyZENZOKLOCPWWON-UHFFFAOYSA-N
XLogP2.73
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-nitrobenzoate (CID 3568979) is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-nitrobenzoate is CC1Cc2ccccc2N1C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is ZENZOKLOCPWWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-12-10-14-4-2-3-5-16(14)19(12)17(21)11-25-18(22)13-6-8-15(9-7-13)20(23)24/h2-9,12H,10-11H2,1H3.
What are the key properties of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-nitrobenzoate?
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 340.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 3568979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).