3-[1-(3-methoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile

C20H18N2O2 — CID 2354321

IUPAC3-[1-(3-methoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile
SMILESCOc1cccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)c1
InChIInChI=1S/C20H18N2O2/c1-14-17(10-6-11-21)22-12-4-3-9-18(22)19(14)20(23)15-7-5-8-16(13-15)24-2/h3-5,7-9,12-13H,6,10H2,1-2H3
InChIKeyFAJNPLSVXRJDIX-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.94
Rot. Bonds5

About 3-[1-(3-methoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile

3-[1-(3-methoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile (PubChem CID 2354321) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[1-(3-methoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(3-methoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile
PubChem CID2354321
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name3-[1-(3-methoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile
SMILESCOc1cccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)c1
InChIInChI=1S/C20H18N2O2/c1-14-17(10-6-11-21)22-12-4-3-9-18(22)19(14)20(23)15-7-5-8-16(13-15)24-2/h3-5,7-9,12-13H,6,10H2,1-2H3
InChIKeyFAJNPLSVXRJDIX-UHFFFAOYSA-N
XLogP3.94
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile?
The IUPAC name of 3-[1-(3-methoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile (CID 2354321) is 3-[1-(3-methoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile.
What is the SMILES notation for 3-[1-(3-methoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile?
The canonical SMILES for 3-[1-(3-methoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile is COc1cccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)c1.
What is the InChIKey of 3-[1-(3-methoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile?
The InChIKey is FAJNPLSVXRJDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-14-17(10-6-11-21)22-12-4-3-9-18(22)19(14)20(23)15-7-5-8-16(13-15)24-2/h3-5,7-9,12-13H,6,10H2,1-2H3.
What are the key properties of 3-[1-(3-methoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile?
3-[1-(3-methoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile has a molecular weight of 318.38 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile is sourced from PubChem (CID 2354321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).