3-cyclobutyl-3-(1,2-dimethylindol-3-yl)propanoic acid

C17H21NO2 — CID 82277340

IUPAC3-cyclobutyl-3-(1,2-dimethylindol-3-yl)propanoic acid
SMILESCc1c(C(CC(=O)O)C2CCC2)c2ccccc2n1C
InChIInChI=1S/C17H21NO2/c1-11-17(13-8-3-4-9-15(13)18(11)2)14(10-16(19)20)12-6-5-7-12/h3-4,8-9,12,14H,5-7,10H2,1-2H3,(H,19,20)
InChIKeyJKLNCLJCRZZBHQ-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.85
Rot. Bonds4

About 3-cyclobutyl-3-(1,2-dimethylindol-3-yl)propanoic acid

3-cyclobutyl-3-(1,2-dimethylindol-3-yl)propanoic acid (PubChem CID 82277340) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-cyclobutyl-3-(1,2-dimethylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-cyclobutyl-3-(1,2-dimethylindol-3-yl)propanoic acid
PubChem CID82277340
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3-cyclobutyl-3-(1,2-dimethylindol-3-yl)propanoic acid
SMILESCc1c(C(CC(=O)O)C2CCC2)c2ccccc2n1C
InChIInChI=1S/C17H21NO2/c1-11-17(13-8-3-4-9-15(13)18(11)2)14(10-16(19)20)12-6-5-7-12/h3-4,8-9,12,14H,5-7,10H2,1-2H3,(H,19,20)
InChIKeyJKLNCLJCRZZBHQ-UHFFFAOYSA-N
XLogP3.85
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,2-dimethylindol-3-yl)-2-(3-methylcyclohexyl)ethanamine
CID 83976727
cyclobutyl-(1,2-dimethylindol-3-yl)methanamine
CID 82288284
2-(cyclopropylamino)-2-(1,2-dimethylindol-3-yl)acetic acid
CID 82483496
2-[4-[2-amino-1-(1,2-dimethylindol-3-yl)ethyl]piperidin-1-yl]ethanol
CID 83976723
2-(1,2-dimethylindol-3-yl)-2-pyrrolidin-1-ylacetic acid
CID 82488583
2-(1,2-dimethylindol-3-yl)propanamide
CID 20667705
2-(1,2-dimethylindol-3-yl)-2-(methylamino)acetic acid
CID 82475185
3-cyclohexyl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 82045661
2-(1,2-dimethylindol-3-yl)-2-(1-ethylpiperidin-2-yl)ethanamine
CID 83987607
3-cyclopentyl-3-(4-methylphenyl)propanoic acid
CID 19938398
(1R)-2-amino-1-(1,2-dimethylindol-3-yl)ethanol
CID 95438701
3-cyclopropyl-3-(2-methoxy-3,6-dimethylphenyl)propanoic acid
CID 117373940

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-3-(1,2-dimethylindol-3-yl)propanoic acid?
The IUPAC name of 3-cyclobutyl-3-(1,2-dimethylindol-3-yl)propanoic acid (CID 82277340) is 3-cyclobutyl-3-(1,2-dimethylindol-3-yl)propanoic acid.
What is the SMILES notation for 3-cyclobutyl-3-(1,2-dimethylindol-3-yl)propanoic acid?
The canonical SMILES for 3-cyclobutyl-3-(1,2-dimethylindol-3-yl)propanoic acid is Cc1c(C(CC(=O)O)C2CCC2)c2ccccc2n1C.
What is the InChIKey of 3-cyclobutyl-3-(1,2-dimethylindol-3-yl)propanoic acid?
The InChIKey is JKLNCLJCRZZBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-11-17(13-8-3-4-9-15(13)18(11)2)14(10-16(19)20)12-6-5-7-12/h3-4,8-9,12,14H,5-7,10H2,1-2H3,(H,19,20).
What are the key properties of 3-cyclobutyl-3-(1,2-dimethylindol-3-yl)propanoic acid?
3-cyclobutyl-3-(1,2-dimethylindol-3-yl)propanoic acid has a molecular weight of 271.36 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-3-(1,2-dimethylindol-3-yl)propanoic acid is sourced from PubChem (CID 82277340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).