4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile

C20H15N3O — CID 4080610

IUPAC4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile
SMILESCc1c(C(=O)c2ccc(C#N)cc2)c2ccccn2c1CCC#N
InChIInChI=1S/C20H15N3O/c1-14-17(6-4-11-21)23-12-3-2-5-18(23)19(14)20(24)16-9-7-15(13-22)8-10-16/h2-3,5,7-10,12H,4,6H2,1H3
InChIKeySZHIVSGHHWJKRN-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.81
Rot. Bonds4

About 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile

4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile (PubChem CID 4080610) has the molecular formula C20H15N3O and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile
PubChem CID4080610
Molecular FormulaC20H15N3O
Molecular Weight313.36 g/mol
Exact Mass313.12
IUPAC Name4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile
SMILESCc1c(C(=O)c2ccc(C#N)cc2)c2ccccn2c1CCC#N
InChIInChI=1S/C20H15N3O/c1-14-17(6-4-11-21)23-12-3-2-5-18(23)19(14)20(24)16-9-7-15(13-22)8-10-16/h2-3,5,7-10,12H,4,6H2,1H3
InChIKeySZHIVSGHHWJKRN-UHFFFAOYSA-N
XLogP3.81
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile (CID 4080610) is 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile is Cc1c(C(=O)c2ccc(C#N)cc2)c2ccccn2c1CCC#N.
What is the InChIKey of 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile?
The InChIKey is SZHIVSGHHWJKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O/c1-14-17(6-4-11-21)23-12-3-2-5-18(23)19(14)20(24)16-9-7-15(13-22)8-10-16/h2-3,5,7-10,12H,4,6H2,1H3.
What are the key properties of 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile?
4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile has a molecular weight of 313.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]benzonitrile is sourced from PubChem (CID 4080610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).