4-(5-fluoro-1H-indol-3-yl)-2-iminopentanoic acid

C13H13FN2O2 — CID 175239287

IUPAC4-(5-fluoro-1H-indol-3-yl)-2-iminopentanoic acid
SMILES[H]/N=C(/CC(C)c1c[nH]c2ccc(F)cc12)C(=O)O
InChIInChI=1S/C13H13FN2O2/c1-7(4-11(15)13(17)18)10-6-16-12-3-2-8(14)5-9(10)12/h2-3,5-7,15-16H,4H2,1H3,(H,17,18)/b15-11-
InChIKeyZAFYFJFBDMYRRE-PTNGSMBKSA-N
MW248.26 g/mol
LogP2.90
Rot. Bonds4

About 4-(5-fluoro-1H-indol-3-yl)-2-iminopentanoic acid

4-(5-fluoro-1H-indol-3-yl)-2-iminopentanoic acid (PubChem CID 175239287) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-(5-fluoro-1H-indol-3-yl)-2-iminopentanoic acid.

Molecular Properties

Compound Name4-(5-fluoro-1H-indol-3-yl)-2-iminopentanoic acid
PubChem CID175239287
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name4-(5-fluoro-1H-indol-3-yl)-2-iminopentanoic acid
SMILES[H]/N=C(/CC(C)c1c[nH]c2ccc(F)cc12)C(=O)O
InChIInChI=1S/C13H13FN2O2/c1-7(4-11(15)13(17)18)10-6-16-12-3-2-8(14)5-9(10)12/h2-3,5-7,15-16H,4H2,1H3,(H,17,18)/b15-11-
InChIKeyZAFYFJFBDMYRRE-PTNGSMBKSA-N
XLogP2.90
TPSA76.94 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(5-fluoro-1H-indol-3-yl)-N-(4-fluorophenyl)-3-iminohexanamide
CID 174402507
2-(5-fluoro-1H-indol-3-yl)propan-1-amine
CID 13060
3-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid
CID 82617027
(2R,3S)-3-(5-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 154809785
3-(5-ethoxy-1H-indol-3-yl)butanoic acid
CID 82277509
5-fluoro-3-(3-methylbutan-2-yl)-1H-indole
CID 106985153
3-(5-ethyl-1H-indol-3-yl)butanoic acid
CID 82277503
(3S,4S)-3-amino-4-(5-fluoro-1H-indol-3-yl)pentan-2-one
CID 122607429
2-(5-fluoro-1H-indol-3-yl)hexanoic acid
CID 67748915
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
3-[6-(3-fluoroanilino)-4-iminohexan-2-yl]-1H-indole-5-carbonitrile
CID 174419018

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-1H-indol-3-yl)-2-iminopentanoic acid?
The IUPAC name of 4-(5-fluoro-1H-indol-3-yl)-2-iminopentanoic acid (CID 175239287) is 4-(5-fluoro-1H-indol-3-yl)-2-iminopentanoic acid.
What is the SMILES notation for 4-(5-fluoro-1H-indol-3-yl)-2-iminopentanoic acid?
The canonical SMILES for 4-(5-fluoro-1H-indol-3-yl)-2-iminopentanoic acid is [H]/N=C(/CC(C)c1c[nH]c2ccc(F)cc12)C(=O)O.
What is the InChIKey of 4-(5-fluoro-1H-indol-3-yl)-2-iminopentanoic acid?
The InChIKey is ZAFYFJFBDMYRRE-PTNGSMBKSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-7(4-11(15)13(17)18)10-6-16-12-3-2-8(14)5-9(10)12/h2-3,5-7,15-16H,4H2,1H3,(H,17,18)/b15-11-.
What are the key properties of 4-(5-fluoro-1H-indol-3-yl)-2-iminopentanoic acid?
4-(5-fluoro-1H-indol-3-yl)-2-iminopentanoic acid has a molecular weight of 248.26 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-1H-indol-3-yl)-2-iminopentanoic acid is sourced from PubChem (CID 175239287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).