2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid

C19H16FN3O2 — CID 87585983

IUPAC2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid
SMILESN#CNC(Cc1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)O
InChIInChI=1S/C19H16FN3O2/c20-15-7-5-13(6-8-15)10-23-11-14(9-17(19(24)25)22-12-21)16-3-1-2-4-18(16)23/h1-8,11,17,22H,9-10H2,(H,24,25)
InChIKeyKTHCJADOXDHPDY-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.90
Rot. Bonds6

About 2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid

2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid (PubChem CID 87585983) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid
PubChem CID87585983
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid
SMILESN#CNC(Cc1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)O
InChIInChI=1S/C19H16FN3O2/c20-15-7-5-13(6-8-15)10-23-11-14(9-17(19(24)25)22-12-21)16-3-1-2-4-18(16)23/h1-8,11,17,22H,9-10H2,(H,24,25)
InChIKeyKTHCJADOXDHPDY-UHFFFAOYSA-N
XLogP2.90
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze 2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid 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

2-(chloroamino)-3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid
CID 87584825
(2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid
CID 68812969
(2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 68813563
2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-methylacetamide
CID 41109122
3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20780794
3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23148255
(2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 68815263
2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid
CID 85447388
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
N-(4-fluorophenyl)-2-[2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]hydrazinyl]-2-sulfanylideneacetamide
CID 142763633
[1-[(4-fluorophenyl)methyl]indol-3-yl]-phenylmethanone
CID 963177
1-(1-benzylindol-3-yl)propan-2-amine
CID 3137663

Frequently Asked Questions

What is the IUPAC name of 2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid?
The IUPAC name of 2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid (CID 87585983) is 2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for 2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid?
The canonical SMILES for 2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid is N#CNC(Cc1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)O.
What is the InChIKey of 2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid?
The InChIKey is KTHCJADOXDHPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c20-15-7-5-13(6-8-15)10-23-11-14(9-17(19(24)25)22-12-21)16-3-1-2-4-18(16)23/h1-8,11,17,22H,9-10H2,(H,24,25).
What are the key properties of 2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid?
2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid has a molecular weight of 337.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 87585983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).