(3S,4S)-3-amino-4-(5-fluoro-1H-indol-3-yl)pentan-2-one

C13H15FN2O — CID 122607429

IUPAC(3S,4S)-3-amino-4-(5-fluoro-1H-indol-3-yl)pentan-2-one
SMILESCC(=O)[C@@H](N)[C@@H](C)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C13H15FN2O/c1-7(13(15)8(2)17)11-6-16-12-4-3-9(14)5-10(11)12/h3-7,13,16H,15H2,1-2H3/t7-,13-/m0/s1
InChIKeyDQPDLQQAEPHGGX-CPFSXVBKSA-N
MW234.27 g/mol
LogP2.33
Rot. Bonds3

About (3S,4S)-3-amino-4-(5-fluoro-1H-indol-3-yl)pentan-2-one

(3S,4S)-3-amino-4-(5-fluoro-1H-indol-3-yl)pentan-2-one (PubChem CID 122607429) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is (3S,4S)-3-amino-4-(5-fluoro-1H-indol-3-yl)pentan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-amino-4-(5-fluoro-1H-indol-3-yl)pentan-2-one
PubChem CID122607429
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name(3S,4S)-3-amino-4-(5-fluoro-1H-indol-3-yl)pentan-2-one
SMILESCC(=O)[C@@H](N)[C@@H](C)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C13H15FN2O/c1-7(13(15)8(2)17)11-6-16-12-4-3-9(14)5-10(11)12/h3-7,13,16H,15H2,1-2H3/t7-,13-/m0/s1
InChIKeyDQPDLQQAEPHGGX-CPFSXVBKSA-N
XLogP2.33
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,4S)-3-amino-4-(5-fluoro-1H-indol-3-yl)pentan-2-one 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

5-fluoro-3-(3-methylbutan-2-yl)-1H-indole
CID 106985153
(2R,3S)-3-(5-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 154809785
3-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid
CID 82617027
1-(5-fluoro-1H-indol-3-yl)propan-1-amine
CID 55297904
2-(5-fluoro-1H-indol-3-yl)propan-1-amine
CID 13060
1-(5-fluoro-1H-indol-3-yl)propan-1-ol
CID 118499302
ethyl 4-amino-2-(5-fluoro-1H-indol-3-yl)butanoate
CID 57300309
4-(5-fluoro-1H-indol-3-yl)-2-iminopentanoic acid
CID 175239287
2-(5-fluoro-1H-indol-3-yl)hexanoic acid
CID 67748915
(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
CID 24721259
1-(5-fluoro-1H-indol-3-yl)prop-2-en-1-ol
CID 68783636
5-fluoro-N,N-di(propan-2-yl)-1H-indole-3-carboxamide
CID 91755802

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-amino-4-(5-fluoro-1H-indol-3-yl)pentan-2-one?
The IUPAC name of (3S,4S)-3-amino-4-(5-fluoro-1H-indol-3-yl)pentan-2-one (CID 122607429) is (3S,4S)-3-amino-4-(5-fluoro-1H-indol-3-yl)pentan-2-one.
What is the SMILES notation for (3S,4S)-3-amino-4-(5-fluoro-1H-indol-3-yl)pentan-2-one?
The canonical SMILES for (3S,4S)-3-amino-4-(5-fluoro-1H-indol-3-yl)pentan-2-one is CC(=O)[C@@H](N)[C@@H](C)c1c[nH]c2ccc(F)cc12.
What is the InChIKey of (3S,4S)-3-amino-4-(5-fluoro-1H-indol-3-yl)pentan-2-one?
The InChIKey is DQPDLQQAEPHGGX-CPFSXVBKSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-7(13(15)8(2)17)11-6-16-12-4-3-9(14)5-10(11)12/h3-7,13,16H,15H2,1-2H3/t7-,13-/m0/s1.
What are the key properties of (3S,4S)-3-amino-4-(5-fluoro-1H-indol-3-yl)pentan-2-one?
(3S,4S)-3-amino-4-(5-fluoro-1H-indol-3-yl)pentan-2-one has a molecular weight of 234.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-amino-4-(5-fluoro-1H-indol-3-yl)pentan-2-one is sourced from PubChem (CID 122607429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).