2-(1-benzyl-2,3-dihydroindol-2-yl)propanoic acid

C18H19NO2 — CID 115107312

IUPAC2-(1-benzyl-2,3-dihydroindol-2-yl)propanoic acid
SMILESCC(C(=O)O)C1Cc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C18H19NO2/c1-13(18(20)21)17-11-15-9-5-6-10-16(15)19(17)12-14-7-3-2-4-8-14/h2-10,13,17H,11-12H2,1H3,(H,20,21)
InChIKeyDGAMDYHCOIRMSM-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.34
Rot. Bonds4

About 2-(1-benzyl-2,3-dihydroindol-2-yl)propanoic acid

2-(1-benzyl-2,3-dihydroindol-2-yl)propanoic acid (PubChem CID 115107312) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(1-benzyl-2,3-dihydroindol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(1-benzyl-2,3-dihydroindol-2-yl)propanoic acid
PubChem CID115107312
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-(1-benzyl-2,3-dihydroindol-2-yl)propanoic acid
SMILESCC(C(=O)O)C1Cc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C18H19NO2/c1-13(18(20)21)17-11-15-9-5-6-10-16(15)19(17)12-14-7-3-2-4-8-14/h2-10,13,17H,11-12H2,1H3,(H,20,21)
InChIKeyDGAMDYHCOIRMSM-UHFFFAOYSA-N
XLogP3.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-methylpropyl)-2,3-dihydroindol-2-yl]propanoic acid
CID 115106322
1-(1-benzyl-2,3-dihydroindol-2-yl)-N-methylethanamine
CID 115107303
1-benzyl-2-(difluoromethyl)-2,3-dihydroindole
CID 22629636
2-(1-methyl-2,3-dihydroindol-2-yl)propanoic acid
CID 83860831
(2S)-1-benzyl-2,3-dihydroindole-2-carbaldehyde
CID 59912246
1-propyl-2,3-dihydroindole-2-carboxylic acid
CID 80566723
2-(1-benzyl-2,3-dihydroindol-2-yl)acetaldehyde
CID 115107298
2-(5-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid
CID 117201245
2-methyl-3-(1-propyl-2,3-dihydroindol-2-yl)propanoic acid
CID 115106336
2-(1-ethyl-5-fluoro-2,3-dihydroindol-2-yl)propanoic acid
CID 117201234
2-(1-benzyl-2,3-dihydroindol-2-yl)ethanamine
CID 115107304
1-(1-propyl-2,3-dihydroindol-2-yl)ethanone
CID 115106307

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2,3-dihydroindol-2-yl)propanoic acid?
The IUPAC name of 2-(1-benzyl-2,3-dihydroindol-2-yl)propanoic acid (CID 115107312) is 2-(1-benzyl-2,3-dihydroindol-2-yl)propanoic acid.
What is the SMILES notation for 2-(1-benzyl-2,3-dihydroindol-2-yl)propanoic acid?
The canonical SMILES for 2-(1-benzyl-2,3-dihydroindol-2-yl)propanoic acid is CC(C(=O)O)C1Cc2ccccc2N1Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-2,3-dihydroindol-2-yl)propanoic acid?
The InChIKey is DGAMDYHCOIRMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-13(18(20)21)17-11-15-9-5-6-10-16(15)19(17)12-14-7-3-2-4-8-14/h2-10,13,17H,11-12H2,1H3,(H,20,21).
What are the key properties of 2-(1-benzyl-2,3-dihydroindol-2-yl)propanoic acid?
2-(1-benzyl-2,3-dihydroindol-2-yl)propanoic acid has a molecular weight of 281.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2,3-dihydroindol-2-yl)propanoic acid is sourced from PubChem (CID 115107312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).