1-[3-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoyl]-2,3-dihydroindole-2-carboxylic acid

C21H17FN2O3S — CID 163519927

IUPAC1-[3-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N1C(=O)CCc1cnc(-c2cccc(F)c2)s1
InChIInChI=1S/C21H17FN2O3S/c22-15-6-3-5-14(10-15)20-23-12-16(28-20)8-9-19(25)24-17-7-2-1-4-13(17)11-18(24)21(26)27/h1-7,10,12,18H,8-9,11H2,(H,26,27)
InChIKeyDJXNMJZNQCUGNJ-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.92
Rot. Bonds5

About 1-[3-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoyl]-2,3-dihydroindole-2-carboxylic acid

1-[3-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 163519927) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is 1-[3-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID163519927
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC Name1-[3-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N1C(=O)CCc1cnc(-c2cccc(F)c2)s1
InChIInChI=1S/C21H17FN2O3S/c22-15-6-3-5-14(10-15)20-23-12-16(28-20)8-9-19(25)24-17-7-2-1-4-13(17)11-18(24)21(26)27/h1-7,10,12,18H,8-9,11H2,(H,26,27)
InChIKeyDJXNMJZNQCUGNJ-UHFFFAOYSA-N
XLogP3.92
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 164610990
(2S)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 164610615
(2R)-1-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 164619263
(2-(2-(2-fluorophenyl)thiazol-4-yl)acetyl)-L-tryptophan
CID 29127677
N-{[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl}-L-tryptophan
CID 29135216
3-[1-[[2-[4-(Trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-2,3-dihydroindol-3-yl]propanoic acid
CID 71213426
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 118103567
2-[(2-methylpropan-2-yl)oxycarbonyl]-9-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 122513055
(2R)-2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 133141882
3-(6-fluoro-1H-indol-3-yl)-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 146248210
(2R)-2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 146248245
1-[3-[2-(3,5-Difluorophenyl)-1,3-thiazol-5-yl]propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 164174677

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-[3-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoyl]-2,3-dihydroindole-2-carboxylic acid (CID 163519927) is 1-[3-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[3-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-[3-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoyl]-2,3-dihydroindole-2-carboxylic acid is O=C(O)C1Cc2ccccc2N1C(=O)CCc1cnc(-c2cccc(F)c2)s1.
What is the InChIKey of 1-[3-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is DJXNMJZNQCUGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c22-15-6-3-5-14(10-15)20-23-12-16(28-20)8-9-19(25)24-17-7-2-1-4-13(17)11-18(24)21(26)27/h1-7,10,12,18H,8-9,11H2,(H,26,27).
What are the key properties of 1-[3-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoyl]-2,3-dihydroindole-2-carboxylic acid?
1-[3-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]propanoyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 163519927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).