2-(1-fluoroprop-2-enylamino)-3-(1H-indol-3-yl)propanoic acid

C14H15FN2O2 — CID 70118137

IUPAC2-(1-fluoroprop-2-enylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESC=CC(F)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H15FN2O2/c1-2-13(15)17-12(14(18)19)7-9-8-16-11-6-4-3-5-10(9)11/h2-6,8,12-13,16-17H,1,7H2,(H,18,19)
InChIKeyWPBVZFCNTQJMMD-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.23
Rot. Bonds6

About 2-(1-fluoroprop-2-enylamino)-3-(1H-indol-3-yl)propanoic acid

2-(1-fluoroprop-2-enylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 70118137) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 2-(1-fluoroprop-2-enylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(1-fluoroprop-2-enylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID70118137
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name2-(1-fluoroprop-2-enylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESC=CC(F)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H15FN2O2/c1-2-13(15)17-12(14(18)19)7-9-8-16-11-6-4-3-5-10(9)11/h2-6,8,12-13,16-17H,1,7H2,(H,18,19)
InChIKeyWPBVZFCNTQJMMD-UHFFFAOYSA-N
XLogP2.23
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 70019941
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 29276544
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxo-3-phenylpropanoic acid
CID 66602411
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-3-(1H-indol-3-yl)-2-(3-methylbuta-1,3-dienylamino)propanoic acid
CID 167435810
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid
CID 87366528
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465

Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoroprop-2-enylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-(1-fluoroprop-2-enylamino)-3-(1H-indol-3-yl)propanoic acid (CID 70118137) is 2-(1-fluoroprop-2-enylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-(1-fluoroprop-2-enylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-(1-fluoroprop-2-enylamino)-3-(1H-indol-3-yl)propanoic acid is C=CC(F)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-(1-fluoroprop-2-enylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is WPBVZFCNTQJMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-2-13(15)17-12(14(18)19)7-9-8-16-11-6-4-3-5-10(9)11/h2-6,8,12-13,16-17H,1,7H2,(H,18,19).
What are the key properties of 2-(1-fluoroprop-2-enylamino)-3-(1H-indol-3-yl)propanoic acid?
2-(1-fluoroprop-2-enylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 262.28 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoroprop-2-enylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 70118137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).