3-(3,5-dimethoxybenzoyl)-2-methylindolizine-1-carbonitrile

C19H16N2O3 — CID 2324063

IUPAC3-(3,5-dimethoxybenzoyl)-2-methylindolizine-1-carbonitrile
SMILESCOc1cc(OC)cc(C(=O)c2c(C)c(C#N)c3ccccn23)c1
InChIInChI=1S/C19H16N2O3/c1-12-16(11-20)17-6-4-5-7-21(17)18(12)19(22)13-8-14(23-2)10-15(9-13)24-3/h4-10H,1-3H3
InChIKeySIEKTWDEQRHVBN-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.37
Rot. Bonds4

About 3-(3,5-dimethoxybenzoyl)-2-methylindolizine-1-carbonitrile

3-(3,5-dimethoxybenzoyl)-2-methylindolizine-1-carbonitrile (PubChem CID 2324063) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-(3,5-dimethoxybenzoyl)-2-methylindolizine-1-carbonitrile.

Molecular Properties

Compound Name3-(3,5-dimethoxybenzoyl)-2-methylindolizine-1-carbonitrile
PubChem CID2324063
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name3-(3,5-dimethoxybenzoyl)-2-methylindolizine-1-carbonitrile
SMILESCOc1cc(OC)cc(C(=O)c2c(C)c(C#N)c3ccccn23)c1
InChIInChI=1S/C19H16N2O3/c1-12-16(11-20)17-6-4-5-7-21(17)18(12)19(22)13-8-14(23-2)10-15(9-13)24-3/h4-10H,1-3H3
InChIKeySIEKTWDEQRHVBN-UHFFFAOYSA-N
XLogP3.37
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxybenzoyl)-2-methylindolizine-1-carbonitrile?
The IUPAC name of 3-(3,5-dimethoxybenzoyl)-2-methylindolizine-1-carbonitrile (CID 2324063) is 3-(3,5-dimethoxybenzoyl)-2-methylindolizine-1-carbonitrile.
What is the SMILES notation for 3-(3,5-dimethoxybenzoyl)-2-methylindolizine-1-carbonitrile?
The canonical SMILES for 3-(3,5-dimethoxybenzoyl)-2-methylindolizine-1-carbonitrile is COc1cc(OC)cc(C(=O)c2c(C)c(C#N)c3ccccn23)c1.
What is the InChIKey of 3-(3,5-dimethoxybenzoyl)-2-methylindolizine-1-carbonitrile?
The InChIKey is SIEKTWDEQRHVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-12-16(11-20)17-6-4-5-7-21(17)18(12)19(22)13-8-14(23-2)10-15(9-13)24-3/h4-10H,1-3H3.
What are the key properties of 3-(3,5-dimethoxybenzoyl)-2-methylindolizine-1-carbonitrile?
3-(3,5-dimethoxybenzoyl)-2-methylindolizine-1-carbonitrile has a molecular weight of 320.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxybenzoyl)-2-methylindolizine-1-carbonitrile is sourced from PubChem (CID 2324063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).