3-[1-(2,3-dimethoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile

C21H20N2O3 — CID 2358938

IUPAC3-[1-(2,3-dimethoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile
SMILESCOc1cccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)c1OC
InChIInChI=1S/C21H20N2O3/c1-14-16(10-7-12-22)23-13-5-4-9-17(23)19(14)20(24)15-8-6-11-18(25-2)21(15)26-3/h4-6,8-9,11,13H,7,10H2,1-3H3
InChIKeyZMEDHXRQSORORU-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.95
Rot. Bonds6

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

3-[1-(2,3-dimethoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile (PubChem CID 2358938) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-[1-(2,3-dimethoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2,3-dimethoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile
PubChem CID2358938
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name3-[1-(2,3-dimethoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile
SMILESCOc1cccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)c1OC
InChIInChI=1S/C21H20N2O3/c1-14-16(10-7-12-22)23-13-5-4-9-17(23)19(14)20(24)15-8-6-11-18(25-2)21(15)26-3/h4-6,8-9,11,13H,7,10H2,1-3H3
InChIKeyZMEDHXRQSORORU-UHFFFAOYSA-N
XLogP3.95
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Jwh 250
CID 44397540
Jwh 302
CID 11493740
SR-18
CID 53394099
Methanone, (2-methoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)-
CID 11268746
RCS-2-butyl
CID 57507910
(2-Methoxyphenyl)(1-pentyl-1H-indole-3-yl)methanone
CID 57507911
(2-Methoxynaphthalen-1-yl)-(1-propylindol-3-yl)methanone
CID 11152088
(6-Methoxy-2-methyl-indolizin-1-yl)-(3,4,5-trimethoxy-phenyl)-methanone
CID 52951490
3-(3,5-Dimethoxybenzoyl)-2-methylindolizine-1-carbonitrile
CID 2324063
Methyl 3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanoate
CID 2421557
3-[2-Methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile
CID 4617076
Ethyl 8-cyano-3-(3,4,5-trimethoxybenzoyl)indolizine-1-carboxylate
CID 118723959

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dimethoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile?
The IUPAC name of 3-[1-(2,3-dimethoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile (CID 2358938) is 3-[1-(2,3-dimethoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile.
What is the SMILES notation for 3-[1-(2,3-dimethoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile?
The canonical SMILES for 3-[1-(2,3-dimethoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile is COc1cccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)c1OC.
What is the InChIKey of 3-[1-(2,3-dimethoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile?
The InChIKey is ZMEDHXRQSORORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-16(10-7-12-22)23-13-5-4-9-17(23)19(14)20(24)15-8-6-11-18(25-2)21(15)26-3/h4-6,8-9,11,13H,7,10H2,1-3H3.
What are the key properties of 3-[1-(2,3-dimethoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile?
3-[1-(2,3-dimethoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile has a molecular weight of 348.40 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dimethoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile is sourced from PubChem (CID 2358938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).