3-(6-fluoro-1H-indol-3-yl)-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid

C22H18FN3O3S — CID 146248210

IUPAC3-(6-fluoro-1H-indol-3-yl)-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
SMILESO=C(Cc1csc(-c2ccccc2)n1)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O
InChIInChI=1S/C22H18FN3O3S/c23-15-6-7-17-14(11-24-18(17)9-15)8-19(22(28)29)26-20(27)10-16-12-30-21(25-16)13-4-2-1-3-5-13/h1-7,9,11-12,19,24H,8,10H2,(H,26,27)(H,28,29)
InChIKeyNJYOHLDTMDWGRG-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.79
Rot. Bonds7

About 3-(6-fluoro-1H-indol-3-yl)-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid

3-(6-fluoro-1H-indol-3-yl)-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid (PubChem CID 146248210) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-(6-fluoro-1H-indol-3-yl)-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(6-fluoro-1H-indol-3-yl)-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
PubChem CID146248210
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Name3-(6-fluoro-1H-indol-3-yl)-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
SMILESO=C(Cc1csc(-c2ccccc2)n1)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O
InChIInChI=1S/C22H18FN3O3S/c23-15-6-7-17-14(11-24-18(17)9-15)8-19(22(28)29)26-20(27)10-16-12-30-21(25-16)13-4-2-1-3-5-13/h1-7,9,11-12,19,24H,8,10H2,(H,26,27)(H,28,29)
InChIKeyNJYOHLDTMDWGRG-UHFFFAOYSA-N
XLogP3.79
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(6-fluoro-1H-indol-3-yl)-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid with MolForge

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Related Compounds

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(2S)-3-(1H-indol-3-yl)-2-[(2R,3S)-3-phenyl-2-(sulfanylmethyl)butanamido]propanoic acid
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(2S)-3-(1H-indol-3-yl)-2-[2-(4-phenylphenyl)-3-sulfanylpropanamido]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-1H-indol-3-yl)-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-(6-fluoro-1H-indol-3-yl)-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid (CID 146248210) is 3-(6-fluoro-1H-indol-3-yl)-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(6-fluoro-1H-indol-3-yl)-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-(6-fluoro-1H-indol-3-yl)-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid is O=C(Cc1csc(-c2ccccc2)n1)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O.
What is the InChIKey of 3-(6-fluoro-1H-indol-3-yl)-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid?
The InChIKey is NJYOHLDTMDWGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c23-15-6-7-17-14(11-24-18(17)9-15)8-19(22(28)29)26-20(27)10-16-12-30-21(25-16)13-4-2-1-3-5-13/h1-7,9,11-12,19,24H,8,10H2,(H,26,27)(H,28,29).
What are the key properties of 3-(6-fluoro-1H-indol-3-yl)-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid?
3-(6-fluoro-1H-indol-3-yl)-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid has a molecular weight of 423.47 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1H-indol-3-yl)-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 146248210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).