4-(6-fluoro-2,3-dihydroindol-1-yl)-2-(methylamino)butanoic acid

C13H17FN2O2 — CID 103501912

IUPAC4-(6-fluoro-2,3-dihydroindol-1-yl)-2-(methylamino)butanoic acid
SMILESCNC(CCN1CCc2ccc(F)cc21)C(=O)O
InChIInChI=1S/C13H17FN2O2/c1-15-11(13(17)18)5-7-16-6-4-9-2-3-10(14)8-12(9)16/h2-3,8,11,15H,4-7H2,1H3,(H,17,18)
InChIKeyPFUCYJYSMRQDFL-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.25
Rot. Bonds5

About 4-(6-fluoro-2,3-dihydroindol-1-yl)-2-(methylamino)butanoic acid

4-(6-fluoro-2,3-dihydroindol-1-yl)-2-(methylamino)butanoic acid (PubChem CID 103501912) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-(6-fluoro-2,3-dihydroindol-1-yl)-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(6-fluoro-2,3-dihydroindol-1-yl)-2-(methylamino)butanoic acid
PubChem CID103501912
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name4-(6-fluoro-2,3-dihydroindol-1-yl)-2-(methylamino)butanoic acid
SMILESCNC(CCN1CCc2ccc(F)cc21)C(=O)O
InChIInChI=1S/C13H17FN2O2/c1-15-11(13(17)18)5-7-16-6-4-9-2-3-10(14)8-12(9)16/h2-3,8,11,15H,4-7H2,1H3,(H,17,18)
InChIKeyPFUCYJYSMRQDFL-UHFFFAOYSA-N
XLogP1.25
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6-fluoro-2,3-dihydroindol-1-yl)-2-(propan-2-ylamino)butanoic acid
CID 103501927
2-ethoxy-4-(6-fluoro-2,3-dihydroindol-1-yl)butanoic acid
CID 103503737
methyl 4-(6-fluoro-2,3-dihydroindol-1-yl)-2-(propylamino)butanoate
CID 103501880
3-(6-fluoro-2,3-dihydroindol-1-yl)-2-(propylamino)propanoic acid
CID 103501858
3-(6-fluoro-2,3-dihydroindol-1-yl)-N-methylpropanamide
CID 130269379
4-(6-fluoro-2,3-dihydroindol-1-yl)-N-methylbutan-1-amine
CID 103497056
(3R)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-one
CID 146175141
methyl 3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylpropanoate
CID 103497970
5-(6-fluoro-2,3-dihydroindol-1-yl)-N-methylpentan-1-amine
CID 103503121
4-(6-fluoro-2,3-dihydroindol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 103501908
4-(6-fluoro-2,3-dihydroindol-1-yl)-N-propylbutan-2-amine
CID 103494946
N-[2-(6-fluoro-2,3-dihydroindol-1-yl)ethyl]-3-methylbutan-1-amine
CID 103503406

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-2,3-dihydroindol-1-yl)-2-(methylamino)butanoic acid?
The IUPAC name of 4-(6-fluoro-2,3-dihydroindol-1-yl)-2-(methylamino)butanoic acid (CID 103501912) is 4-(6-fluoro-2,3-dihydroindol-1-yl)-2-(methylamino)butanoic acid.
What is the SMILES notation for 4-(6-fluoro-2,3-dihydroindol-1-yl)-2-(methylamino)butanoic acid?
The canonical SMILES for 4-(6-fluoro-2,3-dihydroindol-1-yl)-2-(methylamino)butanoic acid is CNC(CCN1CCc2ccc(F)cc21)C(=O)O.
What is the InChIKey of 4-(6-fluoro-2,3-dihydroindol-1-yl)-2-(methylamino)butanoic acid?
The InChIKey is PFUCYJYSMRQDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-15-11(13(17)18)5-7-16-6-4-9-2-3-10(14)8-12(9)16/h2-3,8,11,15H,4-7H2,1H3,(H,17,18).
What are the key properties of 4-(6-fluoro-2,3-dihydroindol-1-yl)-2-(methylamino)butanoic acid?
4-(6-fluoro-2,3-dihydroindol-1-yl)-2-(methylamino)butanoic acid has a molecular weight of 252.29 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-2,3-dihydroindol-1-yl)-2-(methylamino)butanoic acid is sourced from PubChem (CID 103501912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).