(E)-3-(5-ethyl-1,2-dimethylindol-3-yl)prop-2-enoic acid

C15H17NO2 — CID 82497374

IUPAC(E)-3-(5-ethyl-1,2-dimethylindol-3-yl)prop-2-enoic acid
SMILESCCc1ccc2c(c1)c(/C=C/C(=O)O)c(C)n2C
InChIInChI=1S/C15H17NO2/c1-4-11-5-7-14-13(9-11)12(6-8-15(17)18)10(2)16(14)3/h5-9H,4H2,1-3H3,(H,17,18)/b8-6+
InChIKeyHKKXOVIQQCBACI-SOFGYWHQSA-N
MW243.31 g/mol
LogP3.15
Rot. Bonds3

About (E)-3-(5-ethyl-1,2-dimethylindol-3-yl)prop-2-enoic acid

(E)-3-(5-ethyl-1,2-dimethylindol-3-yl)prop-2-enoic acid (PubChem CID 82497374) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (E)-3-(5-ethyl-1,2-dimethylindol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-ethyl-1,2-dimethylindol-3-yl)prop-2-enoic acid
PubChem CID82497374
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(E)-3-(5-ethyl-1,2-dimethylindol-3-yl)prop-2-enoic acid
SMILESCCc1ccc2c(c1)c(/C=C/C(=O)O)c(C)n2C
InChIInChI=1S/C15H17NO2/c1-4-11-5-7-14-13(9-11)12(6-8-15(17)18)10(2)16(14)3/h5-9H,4H2,1-3H3,(H,17,18)/b8-6+
InChIKeyHKKXOVIQQCBACI-SOFGYWHQSA-N
XLogP3.15
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(5-ethyl-1,2-dimethylindol-3-yl)prop-2-enoic 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

(E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82500275
(E)-3-(6-methoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82497828
3-(2,5-diethylphenyl)prop-2-enoic acid
CID 73455983
2-(6-ethyl-1,4-dimethyl-2-oxoquinolin-3-yl)acetic acid
CID 84637675
(E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid
CID 82268867
5-ethyl-1-methyl-3-propan-2-ylindole-2-carboxylic acid
CID 84631918
(E)-3-(7-bromo-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82502304
2-(cyclopropylamino)-1-(5-ethyl-1,2-dimethylindol-3-yl)ethanone
CID 96678992
2-(5-ethyl-1,2-dimethylindol-3-yl)propan-1-amine
CID 82495226
5-ethyl-1-methylindole-3-carboxylic acid
CID 82278766
(E)-3-(4,6-dimethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 98033691
(E)-3-(5-bromo-1,3-dimethylindol-2-yl)prop-2-enoic acid
CID 82502305

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-ethyl-1,2-dimethylindol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-ethyl-1,2-dimethylindol-3-yl)prop-2-enoic acid (CID 82497374) is (E)-3-(5-ethyl-1,2-dimethylindol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-ethyl-1,2-dimethylindol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-ethyl-1,2-dimethylindol-3-yl)prop-2-enoic acid is CCc1ccc2c(c1)c(/C=C/C(=O)O)c(C)n2C.
What is the InChIKey of (E)-3-(5-ethyl-1,2-dimethylindol-3-yl)prop-2-enoic acid?
The InChIKey is HKKXOVIQQCBACI-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H17NO2/c1-4-11-5-7-14-13(9-11)12(6-8-15(17)18)10(2)16(14)3/h5-9H,4H2,1-3H3,(H,17,18)/b8-6+.
What are the key properties of (E)-3-(5-ethyl-1,2-dimethylindol-3-yl)prop-2-enoic acid?
(E)-3-(5-ethyl-1,2-dimethylindol-3-yl)prop-2-enoic acid has a molecular weight of 243.31 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-ethyl-1,2-dimethylindol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 82497374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).