3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoic acid

C14H17NO2 — CID 77006272

IUPAC3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)CN1c2ccccc2CC1C
InChIInChI=1S/C14H17NO2/c1-10(7-14(16)17)9-15-11(2)8-12-5-3-4-6-13(12)15/h3-7,11H,8-9H2,1-2H3,(H,16,17)
InChIKeyFGSFHPXHVSUPIT-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.47
Rot. Bonds3

About 3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoic acid

3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoic acid (PubChem CID 77006272) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoic acid
PubChem CID77006272
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)CN1c2ccccc2CC1C
InChIInChI=1S/C14H17NO2/c1-10(7-14(16)17)9-15-11(2)8-12-5-3-4-6-13(12)15/h3-7,11H,8-9H2,1-2H3,(H,16,17)
InChIKeyFGSFHPXHVSUPIT-UHFFFAOYSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-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

2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 22200023
1,2-bis(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 73142226
1-(1,3-dihydroisoindol-2-yl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 7764901
3-(2-methyl-2,3-dihydroindol-1-yl)-1-phenylpropan-1-one
CID 62613248
N-(3-methylbutan-2-yl)-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 86908313
2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8686068
(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbut-2-enoic acid
CID 55236328
2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-N-(3-phenylpropyl)acetamide
CID 2574622
N-(ethylcarbamoyl)-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]acetamide
CID 8685970
N-butan-2-yl-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 47106290
N-cycloheptyl-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 22200030
1-(4-bromobutyl)-2-methyl-2,3-dihydroindole
CID 61286704

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoic acid (CID 77006272) is 3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoic acid is CC(=CC(=O)O)CN1c2ccccc2CC1C.
What is the InChIKey of 3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoic acid?
The InChIKey is FGSFHPXHVSUPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10(7-14(16)17)9-15-11(2)8-12-5-3-4-6-13(12)15/h3-7,11H,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoic acid?
3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoic acid has a molecular weight of 231.30 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)but-2-enoic acid is sourced from PubChem (CID 77006272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).