methyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate

C24H16N2O3 — CID 11280435

IUPACmethyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C#N)cc2)c(C(=O)c2ccccc2)c2ccccn12
InChIInChI=1S/C24H16N2O3/c1-29-24(28)22-20(17-12-10-16(15-25)11-13-17)21(19-9-5-6-14-26(19)22)23(27)18-7-3-2-4-8-18/h2-14H,1H3
InChIKeyFQSWRGDGQNAFHR-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.50
Rot. Bonds4

About methyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate

methyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate (PubChem CID 11280435) has the molecular formula C24H16N2O3 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate
PubChem CID11280435
Molecular FormulaC24H16N2O3
Molecular Weight380.40 g/mol
Exact Mass380.12
IUPAC Namemethyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C#N)cc2)c(C(=O)c2ccccc2)c2ccccn12
InChIInChI=1S/C24H16N2O3/c1-29-24(28)22-20(17-12-10-16(15-25)11-13-17)21(19-9-5-6-14-26(19)22)23(27)18-7-3-2-4-8-18/h2-14H,1H3
InChIKeyFQSWRGDGQNAFHR-UHFFFAOYSA-N
XLogP4.50
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-benzoyl-2-phenylindolizine-3-carboxylate
CID 23251514
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
cyclohexyl 3-benzoyl-2-phenylindolizine-1-carboxylate
CID 132941529
methyl 2-(1-benzoyl-2-methylindolizin-3-yl)-2-oxoacetate
CID 69122341
methyl 3-benzyl-2-phenylindolizine-1-carboxylate
CID 138982755
4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile
CID 4080610
methyl 1-cyanoindolizine-3-carboxylate
CID 11127276
dimethyl 3-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)indolizine-1,2-dicarboxylate
CID 102480999
methyl 2-(4-bromophenyl)-3-methylindolizine-1-carboxylate
CID 102142816
2-(3-benzoyl-2-phenylindolizin-1-yl)acetic acid
CID 10689548
4-benzoyl-2-ethylpyrrolo[3,4-a]indolizine-1,3-dione
CID 71613072
3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid
CID 151503394

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate?
The IUPAC name of methyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate (CID 11280435) is methyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate.
What is the SMILES notation for methyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate?
The canonical SMILES for methyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate is COC(=O)c1c(-c2ccc(C#N)cc2)c(C(=O)c2ccccc2)c2ccccn12.
What is the InChIKey of methyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate?
The InChIKey is FQSWRGDGQNAFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O3/c1-29-24(28)22-20(17-12-10-16(15-25)11-13-17)21(19-9-5-6-14-26(19)22)23(27)18-7-3-2-4-8-18/h2-14H,1H3.
What are the key properties of methyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate?
methyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate is sourced from PubChem (CID 11280435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).