2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indolizine-1-carbonitrile

C22H23N3O — CID 42933944

IUPAC2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indolizine-1-carbonitrile
SMILESCCOc1ccc(C2CCCN2Cc2cn3ccccc3c2C#N)cc1
InChIInChI=1S/C22H23N3O/c1-2-26-19-10-8-17(9-11-19)21-7-5-13-24(21)15-18-16-25-12-4-3-6-22(25)20(18)14-23/h3-4,6,8-12,16,21H,2,5,7,13,15H2,1H3
InChIKeyJMKSACOPRKLBHK-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.55
Rot. Bonds5

About 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indolizine-1-carbonitrile

2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indolizine-1-carbonitrile (PubChem CID 42933944) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indolizine-1-carbonitrile
PubChem CID42933944
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indolizine-1-carbonitrile
SMILESCCOc1ccc(C2CCCN2Cc2cn3ccccc3c2C#N)cc1
InChIInChI=1S/C22H23N3O/c1-2-26-19-10-8-17(9-11-19)21-7-5-13-24(21)15-18-16-25-12-4-3-6-22(25)20(18)14-23/h3-4,6,8-12,16,21H,2,5,7,13,15H2,1H3
InChIKeyJMKSACOPRKLBHK-UHFFFAOYSA-N
XLogP4.55
TPSA40.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indolizine-1-carbonitrile (CID 42933944) is 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indolizine-1-carbonitrile is CCOc1ccc(C2CCCN2Cc2cn3ccccc3c2C#N)cc1.
What is the InChIKey of 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indolizine-1-carbonitrile?
The InChIKey is JMKSACOPRKLBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-2-26-19-10-8-17(9-11-19)21-7-5-13-24(21)15-18-16-25-12-4-3-6-22(25)20(18)14-23/h3-4,6,8-12,16,21H,2,5,7,13,15H2,1H3.
What are the key properties of 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indolizine-1-carbonitrile?
2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indolizine-1-carbonitrile has a molecular weight of 345.45 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 42933944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).