ethyl 3-(2-ethoxycarbonyl-1-phenylindolizin-3-yl)-1-phenylindolizine-2-carboxylate

C34H28N2O4 — CID 102443383

IUPACethyl 3-(2-ethoxycarbonyl-1-phenylindolizin-3-yl)-1-phenylindolizine-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c2ccccn2c1-c1c(C(=O)OCC)c(-c2ccccc2)c2ccccn12
InChIInChI=1S/C34H28N2O4/c1-3-39-33(37)29-27(23-15-7-5-8-16-23)25-19-11-13-21-35(25)31(29)32-30(34(38)40-4-2)28(24-17-9-6-10-18-24)26-20-12-14-22-36(26)32/h5-22H,3-4H2,1-2H3
InChIKeyDOLDLXXVPFOETC-UHFFFAOYSA-N
MW528.61 g/mol
LogP7.55
Rot. Bonds7

About ethyl 3-(2-ethoxycarbonyl-1-phenylindolizin-3-yl)-1-phenylindolizine-2-carboxylate

ethyl 3-(2-ethoxycarbonyl-1-phenylindolizin-3-yl)-1-phenylindolizine-2-carboxylate (PubChem CID 102443383) has the molecular formula C34H28N2O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is ethyl 3-(2-ethoxycarbonyl-1-phenylindolizin-3-yl)-1-phenylindolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxycarbonyl-1-phenylindolizin-3-yl)-1-phenylindolizine-2-carboxylate
PubChem CID102443383
Molecular FormulaC34H28N2O4
Molecular Weight528.61 g/mol
Exact Mass528.20
IUPAC Nameethyl 3-(2-ethoxycarbonyl-1-phenylindolizin-3-yl)-1-phenylindolizine-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c2ccccn2c1-c1c(C(=O)OCC)c(-c2ccccc2)c2ccccn12
InChIInChI=1S/C34H28N2O4/c1-3-39-33(37)29-27(23-15-7-5-8-16-23)25-19-11-13-21-35(25)31(29)32-30(34(38)40-4-2)28(24-17-9-6-10-18-24)26-20-12-14-22-36(26)32/h5-22H,3-4H2,1-2H3
InChIKeyDOLDLXXVPFOETC-UHFFFAOYSA-N
XLogP7.55
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Dimethyl 3-phenylpyrrolo(2,1,5-cd)indolizine-1,2-dicarboxylate
CID 287811
2-(Dimethylamino)ethyl 3-(methoxycarbamoyl)pyrido[1,2-a]indole-10-carboxylate
CID 56589666
Ethyl 2-(3-aminophenyl)indolizine-1-carboxylate
CID 1481502
Methyl 4-[1-(2-morpholin-4-ylethyl)indole-3-carbonyl]naphthalene-1-carboxylate
CID 72948426
Ethyl 4-(1-benzylindol-3-yl)benzoate
CID 118714099
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(oxolan-3-yl)indole-3-carboxylate
CID 118436184
(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)indole-3-carboxylate
CID 118436235
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
CID 118436458
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indole-3-carboxylate
CID 118436466
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)indole-3-carboxylate
CID 118436477
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
CID 118436562
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate
CID 118436580

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxycarbonyl-1-phenylindolizin-3-yl)-1-phenylindolizine-2-carboxylate?
The IUPAC name of ethyl 3-(2-ethoxycarbonyl-1-phenylindolizin-3-yl)-1-phenylindolizine-2-carboxylate (CID 102443383) is ethyl 3-(2-ethoxycarbonyl-1-phenylindolizin-3-yl)-1-phenylindolizine-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-ethoxycarbonyl-1-phenylindolizin-3-yl)-1-phenylindolizine-2-carboxylate?
The canonical SMILES for ethyl 3-(2-ethoxycarbonyl-1-phenylindolizin-3-yl)-1-phenylindolizine-2-carboxylate is CCOC(=O)c1c(-c2ccccc2)c2ccccn2c1-c1c(C(=O)OCC)c(-c2ccccc2)c2ccccn12.
What is the InChIKey of ethyl 3-(2-ethoxycarbonyl-1-phenylindolizin-3-yl)-1-phenylindolizine-2-carboxylate?
The InChIKey is DOLDLXXVPFOETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O4/c1-3-39-33(37)29-27(23-15-7-5-8-16-23)25-19-11-13-21-35(25)31(29)32-30(34(38)40-4-2)28(24-17-9-6-10-18-24)26-20-12-14-22-36(26)32/h5-22H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(2-ethoxycarbonyl-1-phenylindolizin-3-yl)-1-phenylindolizine-2-carboxylate?
ethyl 3-(2-ethoxycarbonyl-1-phenylindolizin-3-yl)-1-phenylindolizine-2-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxycarbonyl-1-phenylindolizin-3-yl)-1-phenylindolizine-2-carboxylate is sourced from PubChem (CID 102443383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).