ethyl 7-benzoyl-3-(naphthalene-2-carbonyl)indolizine-1-carboxylate

C29H21NO4 — CID 980299

IUPACethyl 7-benzoyl-3-(naphthalene-2-carbonyl)indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2ccc(C(=O)c3ccccc3)cc12
InChIInChI=1S/C29H21NO4/c1-2-34-29(33)24-18-26(28(32)22-13-12-19-8-6-7-11-21(19)16-22)30-15-14-23(17-25(24)30)27(31)20-9-4-3-5-10-20/h3-18H,2H2,1H3
InChIKeyOMNFLCJXENKOCL-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.73
Rot. Bonds6

About ethyl 7-benzoyl-3-(naphthalene-2-carbonyl)indolizine-1-carboxylate

ethyl 7-benzoyl-3-(naphthalene-2-carbonyl)indolizine-1-carboxylate (PubChem CID 980299) has the molecular formula C29H21NO4 and a molecular weight of 447.49 g/mol. Its IUPAC name is ethyl 7-benzoyl-3-(naphthalene-2-carbonyl)indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-benzoyl-3-(naphthalene-2-carbonyl)indolizine-1-carboxylate
PubChem CID980299
Molecular FormulaC29H21NO4
Molecular Weight447.49 g/mol
Exact Mass447.15
IUPAC Nameethyl 7-benzoyl-3-(naphthalene-2-carbonyl)indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2ccc(C(=O)c3ccccc3)cc12
InChIInChI=1S/C29H21NO4/c1-2-34-29(33)24-18-26(28(32)22-13-12-19-8-6-7-11-21(19)16-22)30-15-14-23(17-25(24)30)27(31)20-9-4-3-5-10-20/h3-18H,2H2,1H3
InChIKeyOMNFLCJXENKOCL-UHFFFAOYSA-N
XLogP5.73
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 ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-benzoyl-3-(naphthalene-2-carbonyl)indolizine-1-carboxylate?
The IUPAC name of ethyl 7-benzoyl-3-(naphthalene-2-carbonyl)indolizine-1-carboxylate (CID 980299) is ethyl 7-benzoyl-3-(naphthalene-2-carbonyl)indolizine-1-carboxylate.
What is the SMILES notation for ethyl 7-benzoyl-3-(naphthalene-2-carbonyl)indolizine-1-carboxylate?
The canonical SMILES for ethyl 7-benzoyl-3-(naphthalene-2-carbonyl)indolizine-1-carboxylate is CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2ccc(C(=O)c3ccccc3)cc12.
What is the InChIKey of ethyl 7-benzoyl-3-(naphthalene-2-carbonyl)indolizine-1-carboxylate?
The InChIKey is OMNFLCJXENKOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO4/c1-2-34-29(33)24-18-26(28(32)22-13-12-19-8-6-7-11-21(19)16-22)30-15-14-23(17-25(24)30)27(31)20-9-4-3-5-10-20/h3-18H,2H2,1H3.
What are the key properties of ethyl 7-benzoyl-3-(naphthalene-2-carbonyl)indolizine-1-carboxylate?
ethyl 7-benzoyl-3-(naphthalene-2-carbonyl)indolizine-1-carboxylate has a molecular weight of 447.49 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-benzoyl-3-(naphthalene-2-carbonyl)indolizine-1-carboxylate is sourced from PubChem (CID 980299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).