1-[3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid

C27H23FN4O3S — CID 67496863

IUPAC1-[3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccncc2)cc2c1CCN2C(=O)C(Cc1ccc(F)cc1)NCc1cscn1
InChIInChI=1S/C27H23FN4O3S/c28-20-3-1-17(2-4-20)11-24(30-14-21-15-36-16-31-21)26(33)32-10-7-22-23(27(34)35)12-19(13-25(22)32)18-5-8-29-9-6-18/h1-6,8-9,12-13,15-16,24,30H,7,10-11,14H2,(H,34,35)
InChIKeyUBZHNNUNGVVCNE-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.33
Rot. Bonds8

About 1-[3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid

1-[3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid (PubChem CID 67496863) has the molecular formula C27H23FN4O3S and a molecular weight of 502.57 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid
PubChem CID67496863
Molecular FormulaC27H23FN4O3S
Molecular Weight502.57 g/mol
Exact Mass502.15
IUPAC Name1-[3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccncc2)cc2c1CCN2C(=O)C(Cc1ccc(F)cc1)NCc1cscn1
InChIInChI=1S/C27H23FN4O3S/c28-20-3-1-17(2-4-20)11-24(30-14-21-15-36-16-31-21)26(33)32-10-7-22-23(27(34)35)12-19(13-25(22)32)18-5-8-29-9-6-18/h1-6,8-9,12-13,15-16,24,30H,7,10-11,14H2,(H,34,35)
InChIKeyUBZHNNUNGVVCNE-UHFFFAOYSA-N
XLogP4.33
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid?
The IUPAC name of 1-[3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid (CID 67496863) is 1-[3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid?
The canonical SMILES for 1-[3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid is O=C(O)c1cc(-c2ccncc2)cc2c1CCN2C(=O)C(Cc1ccc(F)cc1)NCc1cscn1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid?
The InChIKey is UBZHNNUNGVVCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3S/c28-20-3-1-17(2-4-20)11-24(30-14-21-15-36-16-31-21)26(33)32-10-7-22-23(27(34)35)12-19(13-25(22)32)18-5-8-29-9-6-18/h1-6,8-9,12-13,15-16,24,30H,7,10-11,14H2,(H,34,35).
What are the key properties of 1-[3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid?
1-[3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid has a molecular weight of 502.57 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid is sourced from PubChem (CID 67496863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).