3-(1,2-dimethyl-7-methylsulfanylindol-3-yl)propanoic acid

C14H17NO2S — CID 126584285

IUPAC3-(1,2-dimethyl-7-methylsulfanylindol-3-yl)propanoic acid
SMILESCSc1cccc2c(CCC(=O)O)c(C)n(C)c12
InChIInChI=1S/C14H17NO2S/c1-9-10(7-8-13(16)17)11-5-4-6-12(18-3)14(11)15(9)2/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyRIFBKUPGAXGTRH-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.23
Rot. Bonds4

About 3-(1,2-dimethyl-7-methylsulfanylindol-3-yl)propanoic acid

3-(1,2-dimethyl-7-methylsulfanylindol-3-yl)propanoic acid (PubChem CID 126584285) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-(1,2-dimethyl-7-methylsulfanylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,2-dimethyl-7-methylsulfanylindol-3-yl)propanoic acid
PubChem CID126584285
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name3-(1,2-dimethyl-7-methylsulfanylindol-3-yl)propanoic acid
SMILESCSc1cccc2c(CCC(=O)O)c(C)n(C)c12
InChIInChI=1S/C14H17NO2S/c1-9-10(7-8-13(16)17)11-5-4-6-12(18-3)14(11)15(9)2/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyRIFBKUPGAXGTRH-UHFFFAOYSA-N
XLogP3.23
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-(1,2-dimethyl-7-methylsulfanylindol-3-yl)propanoic 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

3-(7-cyclopropyl-1,2-dimethylindol-3-yl)propanoic acid
CID 126583717
4-(7-ethyl-1,2-dimethylindol-3-yl)butan-2-one
CID 82497423
1,2-dimethyl-3-propylindole-7-carboxylic acid
CID 83963608
2-(7-chloro-1,2-dimethylindol-3-yl)acetic acid
CID 82497008
3-(1,2,4,5,6,7-hexamethylindol-3-yl)propanoic acid
CID 21339087
4-[1-(3-carboxypropyl)-7-ethynyl-2-methylindol-3-yl]butanoic acid
CID 152770904
3-(1,2-dimethyl-4,9-dioxobenzo[f]indol-3-yl)propanoic acid
CID 101113104
3-(1-ethyl-8-fluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid
CID 82248609
N-[2-(7-fluoro-1,2-dimethylindol-3-yl)ethyl]propan-2-amine
CID 82498818
3-(7-hydroxy-1-methylindazol-3-yl)propanoic acid
CID 84685431
3-(1-cyclopropyl-8-fluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid
CID 82250422
3-(7-chloro-1,2-dimethyl-4-oxoquinolin-3-yl)propanoic acid
CID 82248917

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethyl-7-methylsulfanylindol-3-yl)propanoic acid?
The IUPAC name of 3-(1,2-dimethyl-7-methylsulfanylindol-3-yl)propanoic acid (CID 126584285) is 3-(1,2-dimethyl-7-methylsulfanylindol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1,2-dimethyl-7-methylsulfanylindol-3-yl)propanoic acid?
The canonical SMILES for 3-(1,2-dimethyl-7-methylsulfanylindol-3-yl)propanoic acid is CSc1cccc2c(CCC(=O)O)c(C)n(C)c12.
What is the InChIKey of 3-(1,2-dimethyl-7-methylsulfanylindol-3-yl)propanoic acid?
The InChIKey is RIFBKUPGAXGTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-9-10(7-8-13(16)17)11-5-4-6-12(18-3)14(11)15(9)2/h4-6H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 3-(1,2-dimethyl-7-methylsulfanylindol-3-yl)propanoic acid?
3-(1,2-dimethyl-7-methylsulfanylindol-3-yl)propanoic acid has a molecular weight of 263.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethyl-7-methylsulfanylindol-3-yl)propanoic acid is sourced from PubChem (CID 126584285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).