3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylic acid

C14H14N2O3 — CID 174848575

IUPAC3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylic acid
SMILESCN(C)C=CC(=O)c1c(C(=O)O)cc2ccccn12
InChIInChI=1S/C14H14N2O3/c1-15(2)8-6-12(17)13-11(14(18)19)9-10-5-3-4-7-16(10)13/h3-9H,1-2H3,(H,18,19)
InChIKeySQEXTEQYJLAZOT-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.90
Rot. Bonds4

About 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylic acid

3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylic acid (PubChem CID 174848575) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylic acid
PubChem CID174848575
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylic acid
SMILESCN(C)C=CC(=O)c1c(C(=O)O)cc2ccccn12
InChIInChI=1S/C14H14N2O3/c1-15(2)8-6-12(17)13-11(14(18)19)9-10-5-3-4-7-16(10)13/h3-9H,1-2H3,(H,18,19)
InChIKeySQEXTEQYJLAZOT-UHFFFAOYSA-N
XLogP1.90
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylate
CID 118581158
3-[3-(dimethylamino)prop-2-enoyl]-2-methyl-5-phenylbenzoic acid
CID 174577075
2-[3-(dimethylamino)prop-2-enoyl]pyridine-3-carboxylic acid
CID 155344012
methyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate
CID 58542024
ethyl 2-acetylindolizine-3-carboxylate
CID 91665485
(E)-3-(dimethylamino)-1-(1-methylindol-2-yl)prop-2-en-1-one
CID 71668672
N-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-5-iodophenyl]benzamide
CID 166438049
(2-methoxyindolizin-3-yl)-phenylmethanone
CID 156847197
(E)-1-(3-bromo-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 175406872
(E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 19807213
3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
CID 57362091
3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 7017237

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylic acid?
The IUPAC name of 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylic acid (CID 174848575) is 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylic acid.
What is the SMILES notation for 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylic acid?
The canonical SMILES for 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylic acid is CN(C)C=CC(=O)c1c(C(=O)O)cc2ccccn12.
What is the InChIKey of 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylic acid?
The InChIKey is SQEXTEQYJLAZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-15(2)8-6-12(17)13-11(14(18)19)9-10-5-3-4-7-16(10)13/h3-9H,1-2H3,(H,18,19).
What are the key properties of 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylic acid?
3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylic acid is sourced from PubChem (CID 174848575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).