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

C25H20N2O5 — CID 18226360

IUPAC[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C25H20N2O5/c1-16-12-13-18(14-21(16)27(30)31)25(29)32-15-22(28)23-19-10-6-7-11-20(19)26(2)24(23)17-8-4-3-5-9-17/h3-14H,15H2,1-2H3
InChIKeyOLNKYWCUEGBKML-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.10
Rot. Bonds6

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

[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate (PubChem CID 18226360) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
PubChem CID18226360
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C25H20N2O5/c1-16-12-13-18(14-21(16)27(30)31)25(29)32-15-22(28)23-19-10-6-7-11-20(19)26(2)24(23)17-8-4-3-5-9-17/h3-14H,15H2,1-2H3
InChIKeyOLNKYWCUEGBKML-UHFFFAOYSA-N
XLogP5.10
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4551307
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2394948
1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone
CID 18228397
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 2401989
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1336635
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
trans-[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 40533854
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2472197
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate
CID 1422767
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-acetamidopropanoate
CID 7175406

Frequently Asked Questions

What is the IUPAC name of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate (CID 18226360) is [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)OCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The InChIKey is OLNKYWCUEGBKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-16-12-13-18(14-21(16)27(30)31)25(29)32-15-22(28)23-19-10-6-7-11-20(19)26(2)24(23)17-8-4-3-5-9-17/h3-14H,15H2,1-2H3.
What are the key properties of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate?
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate has a molecular weight of 428.44 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 18226360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).