1-[(3-chlorophenyl)methoxy]-2,3-diphenylindolizine-8-carbonitrile

C28H19ClN2O — CID 134977962

IUPAC1-[(3-chlorophenyl)methoxy]-2,3-diphenylindolizine-8-carbonitrile
SMILESN#Cc1cccn2c(-c3ccccc3)c(-c3ccccc3)c(OCc3cccc(Cl)c3)c12
InChIInChI=1S/C28H19ClN2O/c29-24-15-7-9-20(17-24)19-32-28-25(21-10-3-1-4-11-21)26(22-12-5-2-6-13-22)31-16-8-14-23(18-30)27(28)31/h1-17H,19H2
InChIKeyDDUXHWRNICSEDT-UHFFFAOYSA-N
MW434.93 g/mol
LogP7.38
Rot. Bonds5

About 1-[(3-chlorophenyl)methoxy]-2,3-diphenylindolizine-8-carbonitrile

1-[(3-chlorophenyl)methoxy]-2,3-diphenylindolizine-8-carbonitrile (PubChem CID 134977962) has the molecular formula C28H19ClN2O and a molecular weight of 434.93 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methoxy]-2,3-diphenylindolizine-8-carbonitrile.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methoxy]-2,3-diphenylindolizine-8-carbonitrile
PubChem CID134977962
Molecular FormulaC28H19ClN2O
Molecular Weight434.93 g/mol
Exact Mass434.12
IUPAC Name1-[(3-chlorophenyl)methoxy]-2,3-diphenylindolizine-8-carbonitrile
SMILESN#Cc1cccn2c(-c3ccccc3)c(-c3ccccc3)c(OCc3cccc(Cl)c3)c12
InChIInChI=1S/C28H19ClN2O/c29-24-15-7-9-20(17-24)19-32-28-25(21-10-3-1-4-11-21)26(22-12-5-2-6-13-22)31-16-8-14-23(18-30)27(28)31/h1-17H,19H2
InChIKeyDDUXHWRNICSEDT-UHFFFAOYSA-N
XLogP7.38
TPSA37.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.93
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methoxy]-2,3-diphenylindolizine-8-carbonitrile?
The IUPAC name of 1-[(3-chlorophenyl)methoxy]-2,3-diphenylindolizine-8-carbonitrile (CID 134977962) is 1-[(3-chlorophenyl)methoxy]-2,3-diphenylindolizine-8-carbonitrile.
What is the SMILES notation for 1-[(3-chlorophenyl)methoxy]-2,3-diphenylindolizine-8-carbonitrile?
The canonical SMILES for 1-[(3-chlorophenyl)methoxy]-2,3-diphenylindolizine-8-carbonitrile is N#Cc1cccn2c(-c3ccccc3)c(-c3ccccc3)c(OCc3cccc(Cl)c3)c12.
What is the InChIKey of 1-[(3-chlorophenyl)methoxy]-2,3-diphenylindolizine-8-carbonitrile?
The InChIKey is DDUXHWRNICSEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN2O/c29-24-15-7-9-20(17-24)19-32-28-25(21-10-3-1-4-11-21)26(22-12-5-2-6-13-22)31-16-8-14-23(18-30)27(28)31/h1-17H,19H2.
What are the key properties of 1-[(3-chlorophenyl)methoxy]-2,3-diphenylindolizine-8-carbonitrile?
1-[(3-chlorophenyl)methoxy]-2,3-diphenylindolizine-8-carbonitrile has a molecular weight of 434.93 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methoxy]-2,3-diphenylindolizine-8-carbonitrile is sourced from PubChem (CID 134977962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).