ethyl 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylate

C29H26N2O4 — CID 71695698

IUPACethyl 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(c2ccccc2)c2cc(C(=O)OCC)c3ccccn23)n2ccccc12
InChIInChI=1S/C29H26N2O4/c1-3-34-28(32)21-18-25(30-16-10-8-14-23(21)30)27(20-12-6-5-7-13-20)26-19-22(29(33)35-4-2)24-15-9-11-17-31(24)26/h5-19,27H,3-4H2,1-2H3
InChIKeyVGKMRKIWSRFWRC-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.73
Rot. Bonds7

About ethyl 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylate

ethyl 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylate (PubChem CID 71695698) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is ethyl 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylate
PubChem CID71695698
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Nameethyl 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(c2ccccc2)c2cc(C(=O)OCC)c3ccccn23)n2ccccc12
InChIInChI=1S/C29H26N2O4/c1-3-34-28(32)21-18-25(30-16-10-8-14-23(21)30)27(20-12-6-5-7-13-20)26-19-22(29(33)35-4-2)24-15-9-11-17-31(24)26/h5-19,27H,3-4H2,1-2H3
InChIKeyVGKMRKIWSRFWRC-UHFFFAOYSA-N
XLogP5.73
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 656665
(1-(2-((Methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl 1-methyl-1H-indole-3-carboxylate
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Tropisetron hydrochloride
CID 656664
SB 203186
CID 3272300
8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 1H-indole-3-carboxylate
CID 5595
Dimethyl 3-phenylpyrrolo(2,1,5-cd)indolizine-1,2-dicarboxylate
CID 287811
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylic acid ester monohydrochloride
CID 9818540
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
Nortropisetron
CID 10199314
methyl 1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-6-carboxylate
CID 11632670
[1-[2-(Methanesulfonamido)ethyl]piperidin-4-yl]methyl 1-(tritritiomethyl)indole-3-carboxylate
CID 44559101
2-(Dimethylamino)ethyl 3-(methoxycarbamoyl)pyrido[1,2-a]indole-10-carboxylate
CID 56589666

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylate?
The IUPAC name of ethyl 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylate (CID 71695698) is ethyl 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylate?
The canonical SMILES for ethyl 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylate is CCOC(=O)c1cc(C(c2ccccc2)c2cc(C(=O)OCC)c3ccccn23)n2ccccc12.
What is the InChIKey of ethyl 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylate?
The InChIKey is VGKMRKIWSRFWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4/c1-3-34-28(32)21-18-25(30-16-10-8-14-23(21)30)27(20-12-6-5-7-13-20)26-19-22(29(33)35-4-2)24-15-9-11-17-31(24)26/h5-19,27H,3-4H2,1-2H3.
What are the key properties of ethyl 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylate?
ethyl 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylate has a molecular weight of 466.54 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylate is sourced from PubChem (CID 71695698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).