3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylic acid

C27H22N2O4 — CID 141171671

IUPAC3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(C(=O)OCCCc3ccccc3)c3ccccn23)n2ccccc12
InChIInChI=1S/C27H22N2O4/c30-26(31)20-17-24(28-14-6-4-12-22(20)28)25-18-21(23-13-5-7-15-29(23)25)27(32)33-16-8-11-19-9-2-1-3-10-19/h1-7,9-10,12-15,17-18H,8,11,16H2,(H,30,31)
InChIKeyRGEQFGONQMPWDY-UHFFFAOYSA-N
MW438.48 g/mol
LogP5.35
Rot. Bonds7

About 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylic acid

3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylic acid (PubChem CID 141171671) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylic acid
PubChem CID141171671
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(C(=O)OCCCc3ccccc3)c3ccccn23)n2ccccc12
InChIInChI=1S/C27H22N2O4/c30-26(31)20-17-24(28-14-6-4-12-22(20)28)25-18-21(23-13-5-7-15-29(23)25)27(32)33-16-8-11-19-9-2-1-3-10-19/h1-7,9-10,12-15,17-18H,8,11,16H2,(H,30,31)
InChIKeyRGEQFGONQMPWDY-UHFFFAOYSA-N
XLogP5.35
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4'-(Methoxycarbonyl)-[2,2'-bipyridine]-4-carboxylic acid
CID 25138011
Ethyl 2-(3-aminophenyl)indolizine-1-carboxylate
CID 1481502
1-Cyclohexyl-2-phenylindolizine-6-carboxylic acid
CID 16072892
Ethyl 5,12-dioxoindolizino[3,2-g]quinoline-11-carboxylate
CID 16090079
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-phenyl-pyrrolo[3,2-b]pyridine-6-carboxylic acid
CID 11350255
Diethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 12088573
Ethyl 2-(4-fluorophenyl)indolizine-1-carboxylate
CID 1491186
Ethyl 2-(4-methylphenyl)-1-indolizinecarboxylate
CID 2763671
Ethyl 1-[2-(2-fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazine-7-carboxylate
CID 44453075
Ethyl 3-methyl-1-(2-phenylethynyl)pyrrolo[1,2-a]pyrazine-7-carboxylate
CID 44453488
Ethyl 1-[2-(4-fluorophenyl)ethynyl]-3-methylpyrrolo[1,2-a]pyrazine-7-carboxylate
CID 44453596
Diethyl 2-phenylindolizine-1,3-dicarboxylate
CID 44531961

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylic acid?
The IUPAC name of 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylic acid (CID 141171671) is 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylic acid.
What is the SMILES notation for 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylic acid?
The canonical SMILES for 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylic acid is O=C(O)c1cc(-c2cc(C(=O)OCCCc3ccccc3)c3ccccn23)n2ccccc12.
What is the InChIKey of 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylic acid?
The InChIKey is RGEQFGONQMPWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c30-26(31)20-17-24(28-14-6-4-12-22(20)28)25-18-21(23-13-5-7-15-29(23)25)27(32)33-16-8-11-19-9-2-1-3-10-19/h1-7,9-10,12-15,17-18H,8,11,16H2,(H,30,31).
What are the key properties of 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylic acid?
3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylic acid has a molecular weight of 438.48 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylic acid is sourced from PubChem (CID 141171671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).