3-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]-2-methylbutanoic acid

C14H17FN2O3 — CID 103499843

IUPAC3-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]-2-methylbutanoic acid
SMILESCC(NC(=O)N1CCc2ccc(F)cc21)C(C)C(=O)O
InChIInChI=1S/C14H17FN2O3/c1-8(13(18)19)9(2)16-14(20)17-6-5-10-3-4-11(15)7-12(10)17/h3-4,7-9H,5-6H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyJHKKFJVMXLELPG-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.01
Rot. Bonds3

About 3-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]-2-methylbutanoic acid

3-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]-2-methylbutanoic acid (PubChem CID 103499843) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]-2-methylbutanoic acid
PubChem CID103499843
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name3-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]-2-methylbutanoic acid
SMILESCC(NC(=O)N1CCc2ccc(F)cc21)C(C)C(=O)O
InChIInChI=1S/C14H17FN2O3/c1-8(13(18)19)9(2)16-14(20)17-6-5-10-3-4-11(15)7-12(10)17/h3-4,7-9H,5-6H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyJHKKFJVMXLELPG-UHFFFAOYSA-N
XLogP2.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid
CID 103499852
4-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]pentanoic acid
CID 103500124
(2R)-2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]butanedioic acid
CID 103499983
3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylbutanoic acid
CID 103498081
(2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)propan-1-one
CID 103796136
3-(6-fluoro-2,3-dihydroindol-1-yl)-3-oxopropanoic acid
CID 103502359
2-(6-fluoro-2,3-dihydroindol-1-yl)propanoic acid
CID 103827394
2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)-methylamino]butanoic acid
CID 103499882
2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one
CID 103494351
(2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119310117
2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)ethanone
CID 103796139
2-(aminomethyl)-1-(6-fluoro-2,3-dihydroindol-1-yl)-4-methylpentan-1-one
CID 103810185

Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 3-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]-2-methylbutanoic acid (CID 103499843) is 3-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 3-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]-2-methylbutanoic acid is CC(NC(=O)N1CCc2ccc(F)cc21)C(C)C(=O)O.
What is the InChIKey of 3-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]-2-methylbutanoic acid?
The InChIKey is JHKKFJVMXLELPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-8(13(18)19)9(2)16-14(20)17-6-5-10-3-4-11(15)7-12(10)17/h3-4,7-9H,5-6H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]-2-methylbutanoic acid?
3-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]-2-methylbutanoic acid has a molecular weight of 280.30 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 103499843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).