3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylic acid

C27H22N2O4 — CID 141317092

IUPAC3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylic acid
SMILESCCOC(=O)c1cc(C(c2ccccc2)c2cc(C(=O)O)c3ccccn23)n2ccccc12
InChIInChI=1S/C27H22N2O4/c1-2-33-27(32)20-17-24(29-15-9-7-13-22(20)29)25(18-10-4-3-5-11-18)23-16-19(26(30)31)21-12-6-8-14-28(21)23/h3-17,25H,2H2,1H3,(H,30,31)
InChIKeyMAZMQDFQLPWDSW-UHFFFAOYSA-N
MW438.48 g/mol
LogP5.25
Rot. Bonds6

About 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylic acid

3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylic acid (PubChem CID 141317092) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylic acid
PubChem CID141317092
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylic acid
SMILESCCOC(=O)c1cc(C(c2ccccc2)c2cc(C(=O)O)c3ccccn23)n2ccccc12
InChIInChI=1S/C27H22N2O4/c1-2-33-27(32)20-17-24(29-15-9-7-13-22(20)29)25(18-10-4-3-5-11-18)23-16-19(26(30)31)21-12-6-8-14-28(21)23/h3-17,25H,2H2,1H3,(H,30,31)
InChIKeyMAZMQDFQLPWDSW-UHFFFAOYSA-N
XLogP5.25
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(S)-ethylsulfanyl(phenyl)methyl]indolizine-1-carboxylate
CID 146270718
ethyl 3-[(S)-2-methylbutan-2-yloxy(phenyl)methyl]indolizine-1-carboxylate
CID 146270558
ethyl 3-[(S)-(3,5-dimethylanilino)-phenylmethyl]indolizine-1-carboxylate
CID 146270137
ethyl 3-[(S)-3-methylbutylsulfanyl(phenyl)methyl]indolizine-1-carboxylate
CID 146270653
ethyl 3-[(S)-(3-methylanilino)-phenylmethyl]indolizine-1-carboxylate
CID 146270141
ethyl 3-[(S)-anilino-(4-methylphenyl)methyl]indolizine-1-carboxylate
CID 146270144
ethyl 3-ethylindolizine-1-carboxylate
CID 3747254
ethyl 3-acetyl-4-oxoquinolizine-1-carboxylate
CID 621106
ethyl 3-(18O)benzoylindolizine-1-carboxylate
CID 154722794
ethyl 3-pyridin-2-ylindolizine-1-carboxylate
CID 154722576
ethyl 4-oxo-3-[2-(4-phenylpiperazin-1-yl)acetyl]quinolizine-1-carboxylate
CID 600176
ethyl 1-(2-hydroxybenzoyl)indolizine-3-carboxylate
CID 175101033

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylic acid?
The IUPAC name of 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylic acid (CID 141317092) is 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylic acid.
What is the SMILES notation for 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylic acid?
The canonical SMILES for 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylic acid is CCOC(=O)c1cc(C(c2ccccc2)c2cc(C(=O)O)c3ccccn23)n2ccccc12.
What is the InChIKey of 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylic acid?
The InChIKey is MAZMQDFQLPWDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c1-2-33-27(32)20-17-24(29-15-9-7-13-22(20)29)25(18-10-4-3-5-11-18)23-16-19(26(30)31)21-12-6-8-14-28(21)23/h3-17,25H,2H2,1H3,(H,30,31).
What are the key properties of 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylic acid?
3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylic acid has a molecular weight of 438.48 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylic acid is sourced from PubChem (CID 141317092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).