3-phenylpropyl 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylate

C36H32N2O4 — CID 25189123

IUPAC3-phenylpropyl 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylate
SMILESO=C(OCCCc1ccccc1)c1cc(-c2cc(C(=O)OCCCc3ccccc3)c3ccccn23)n2ccccc12
InChIInChI=1S/C36H32N2O4/c39-35(41-23-11-17-27-13-3-1-4-14-27)29-25-33(37-21-9-7-19-31(29)37)34-26-30(32-20-8-10-22-38(32)34)36(40)42-24-12-18-28-15-5-2-6-16-28/h1-10,13-16,19-22,25-26H,11-12,17-18,23-24H2
InChIKeyMUGCQRNHEARVEM-UHFFFAOYSA-N
MW556.66 g/mol
LogP7.44
Rot. Bonds11

About 3-phenylpropyl 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylate

3-phenylpropyl 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylate (PubChem CID 25189123) has the molecular formula C36H32N2O4 and a molecular weight of 556.66 g/mol. Its IUPAC name is 3-phenylpropyl 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylate
PubChem CID25189123
Molecular FormulaC36H32N2O4
Molecular Weight556.66 g/mol
Exact Mass556.24
IUPAC Name3-phenylpropyl 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylate
SMILESO=C(OCCCc1ccccc1)c1cc(-c2cc(C(=O)OCCCc3ccccc3)c3ccccn23)n2ccccc12
InChIInChI=1S/C36H32N2O4/c39-35(41-23-11-17-27-13-3-1-4-14-27)29-25-33(37-21-9-7-19-31(29)37)34-26-30(32-20-8-10-22-38(32)34)36(40)42-24-12-18-28-15-5-2-6-16-28/h1-10,13-16,19-22,25-26H,11-12,17-18,23-24H2
InChIKeyMUGCQRNHEARVEM-UHFFFAOYSA-N
XLogP7.44
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-ethylindolizine-1-carboxylate
CID 3747254
3-phenylpropyl 5-amino-2-chlorobenzoate
CID 61322590
1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate
CID 6422370
3-phenylpropyl 3,4,5-trihydroxybenzoate
CID 86058316
3-phenylpropyl 3-amino-2-chlorobenzoate
CID 115936018
3-phenylpropyl indole-1-carboxylate
CID 86239500
3-phenylpropyl 3-hydroxybenzoate
CID 16641326
3-phenylpropyl 4-chlorobenzoate
CID 576426
3-phenylpropyl 2-fluoro-5-(methylamino)benzoate
CID 85471000
4-phenylbutyl 2-oxopyridine-1-carboxylate
CID 131746474
bis(3-phenylpropyl) hexanedioate
CID 59854363
2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid
CID 141152749

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylate?
The IUPAC name of 3-phenylpropyl 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylate (CID 25189123) is 3-phenylpropyl 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylate.
What is the SMILES notation for 3-phenylpropyl 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylate?
The canonical SMILES for 3-phenylpropyl 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylate is O=C(OCCCc1ccccc1)c1cc(-c2cc(C(=O)OCCCc3ccccc3)c3ccccn23)n2ccccc12.
What is the InChIKey of 3-phenylpropyl 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylate?
The InChIKey is MUGCQRNHEARVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O4/c39-35(41-23-11-17-27-13-3-1-4-14-27)29-25-33(37-21-9-7-19-31(29)37)34-26-30(32-20-8-10-22-38(32)34)36(40)42-24-12-18-28-15-5-2-6-16-28/h1-10,13-16,19-22,25-26H,11-12,17-18,23-24H2.
What are the key properties of 3-phenylpropyl 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylate?
3-phenylpropyl 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylate has a molecular weight of 556.66 g/mol, XLogP of 7.44, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylate is sourced from PubChem (CID 25189123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).