ethyl 3-benzoyl-4-formyl-2-phenylpyrrolo[1,2-a]quinoline-1-carboxylate

C29H21NO4 — CID 102460014

IUPACethyl 3-benzoyl-4-formyl-2-phenylpyrrolo[1,2-a]quinoline-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(C(=O)c2ccccc2)c2c(C=O)cc3ccccc3n12
InChIInChI=1S/C29H21NO4/c1-2-34-29(33)27-24(19-11-5-3-6-12-19)25(28(32)20-13-7-4-8-14-20)26-22(18-31)17-21-15-9-10-16-23(21)30(26)27/h3-18H,2H2,1H3
InChIKeyQIXJYJBUBLQGSE-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.98
Rot. Bonds6

About ethyl 3-benzoyl-4-formyl-2-phenylpyrrolo[1,2-a]quinoline-1-carboxylate

ethyl 3-benzoyl-4-formyl-2-phenylpyrrolo[1,2-a]quinoline-1-carboxylate (PubChem CID 102460014) has the molecular formula C29H21NO4 and a molecular weight of 447.49 g/mol. Its IUPAC name is ethyl 3-benzoyl-4-formyl-2-phenylpyrrolo[1,2-a]quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-4-formyl-2-phenylpyrrolo[1,2-a]quinoline-1-carboxylate
PubChem CID102460014
Molecular FormulaC29H21NO4
Molecular Weight447.49 g/mol
Exact Mass447.15
IUPAC Nameethyl 3-benzoyl-4-formyl-2-phenylpyrrolo[1,2-a]quinoline-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(C(=O)c2ccccc2)c2c(C=O)cc3ccccc3n12
InChIInChI=1S/C29H21NO4/c1-2-34-29(33)27-24(19-11-5-3-6-12-19)25(28(32)20-13-7-4-8-14-20)26-22(18-31)17-21-15-9-10-16-23(21)30(26)27/h3-18H,2H2,1H3
InChIKeyQIXJYJBUBLQGSE-UHFFFAOYSA-N
XLogP5.98
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-benzoyl-7-methyl-2-phenylpyrrolo[1,2-a]quinoline-3-carboxylate
CID 132596236
ethyl 3-benzoyl-2-phenylnaphtho[2,1-e]indolizine-1-carboxylate
CID 132596240
ethyl 1-benzoyl-2-(4-methoxyphenyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 132596232
ethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate
CID 56931222
ethyl 3-benzoyl-7-benzyl-2-phenylindolizine-1-carboxylate
CID 51056237
diethyl 1,5-dimethyl-3-phenylpyrrole-2,4-dicarboxylate
CID 66570713
ethyl 2-formyl-5-methyl-3-phenylindolizine-1-carboxylate
CID 154722668
ethyl 5-benzoyl-3-formyl-6-methylindolizine-7-carboxylate
CID 72701593
ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate
CID 146163429
ethyl 3-formyl-2-(4-phenylphenyl)indolizine-1-carboxylate
CID 3261748
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
ethyl 4-formyl-1-phenylpyrazole-5-carboxylate
CID 112757155

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-4-formyl-2-phenylpyrrolo[1,2-a]quinoline-1-carboxylate?
The IUPAC name of ethyl 3-benzoyl-4-formyl-2-phenylpyrrolo[1,2-a]quinoline-1-carboxylate (CID 102460014) is ethyl 3-benzoyl-4-formyl-2-phenylpyrrolo[1,2-a]quinoline-1-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-4-formyl-2-phenylpyrrolo[1,2-a]quinoline-1-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-4-formyl-2-phenylpyrrolo[1,2-a]quinoline-1-carboxylate is CCOC(=O)c1c(-c2ccccc2)c(C(=O)c2ccccc2)c2c(C=O)cc3ccccc3n12.
What is the InChIKey of ethyl 3-benzoyl-4-formyl-2-phenylpyrrolo[1,2-a]quinoline-1-carboxylate?
The InChIKey is QIXJYJBUBLQGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO4/c1-2-34-29(33)27-24(19-11-5-3-6-12-19)25(28(32)20-13-7-4-8-14-20)26-22(18-31)17-21-15-9-10-16-23(21)30(26)27/h3-18H,2H2,1H3.
What are the key properties of ethyl 3-benzoyl-4-formyl-2-phenylpyrrolo[1,2-a]quinoline-1-carboxylate?
ethyl 3-benzoyl-4-formyl-2-phenylpyrrolo[1,2-a]quinoline-1-carboxylate has a molecular weight of 447.49 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyl-4-formyl-2-phenylpyrrolo[1,2-a]quinoline-1-carboxylate is sourced from PubChem (CID 102460014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).