ethyl (1R)-1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate

C28H24N2O4 — CID 162401277

IUPACethyl (1R)-1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1C=Cc2ccccc2[C@@H]1c1c(-c2ccccc2)c(C(=O)OC)c2ccccn12
InChIInChI=1S/C28H24N2O4/c1-3-34-28(32)30-18-16-19-11-7-8-14-21(19)25(30)26-23(20-12-5-4-6-13-20)24(27(31)33-2)22-15-9-10-17-29(22)26/h4-18,25H,3H2,1-2H3/t25-/m1/s1
InChIKeyQCBNAAPUVVRWNM-RUZDIDTESA-N
MW452.51 g/mol
LogP5.93
Rot. Bonds4

About ethyl (1R)-1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate

ethyl (1R)-1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate (PubChem CID 162401277) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is ethyl (1R)-1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate
PubChem CID162401277
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Nameethyl (1R)-1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1C=Cc2ccccc2[C@@H]1c1c(-c2ccccc2)c(C(=O)OC)c2ccccn12
InChIInChI=1S/C28H24N2O4/c1-3-34-28(32)30-18-16-19-11-7-8-14-21(19)25(30)26-23(20-12-5-4-6-13-20)24(27(31)33-2)22-15-9-10-17-29(22)26/h4-18,25H,3H2,1-2H3/t25-/m1/s1
InChIKeyQCBNAAPUVVRWNM-RUZDIDTESA-N
XLogP5.93
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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methyl 1-(3,4-dimethylbenzoyl)-1H-indole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl (1R)-1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate (CID 162401277) is ethyl (1R)-1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (1R)-1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl (1R)-1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate is CCOC(=O)N1C=Cc2ccccc2[C@@H]1c1c(-c2ccccc2)c(C(=O)OC)c2ccccn12.
What is the InChIKey of ethyl (1R)-1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate?
The InChIKey is QCBNAAPUVVRWNM-RUZDIDTESA-N. The full InChI is InChI=1S/C28H24N2O4/c1-3-34-28(32)30-18-16-19-11-7-8-14-21(19)25(30)26-23(20-12-5-4-6-13-20)24(27(31)33-2)22-15-9-10-17-29(22)26/h4-18,25H,3H2,1-2H3/t25-/m1/s1.
What are the key properties of ethyl (1R)-1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate?
ethyl (1R)-1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1-(1-methoxycarbonyl-2-phenylindolizin-3-yl)-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 162401277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).