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

C29H25FN4O3 — CID 67496749

IUPAC1-[3-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccncc2)cc2c1CCN2C(=O)C(Cc1ccc(F)cc1)NCc1ccccn1
InChIInChI=1S/C29H25FN4O3/c30-22-6-4-19(5-7-22)15-26(33-18-23-3-1-2-11-32-23)28(35)34-14-10-24-25(29(36)37)16-21(17-27(24)34)20-8-12-31-13-9-20/h1-9,11-13,16-17,26,33H,10,14-15,18H2,(H,36,37)
InChIKeyJCDQJHCOHKJRCP-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.27
Rot. Bonds8

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

1-[3-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid (PubChem CID 67496749) has the molecular formula C29H25FN4O3 and a molecular weight of 496.54 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid
PubChem CID67496749
Molecular FormulaC29H25FN4O3
Molecular Weight496.54 g/mol
Exact Mass496.19
IUPAC Name1-[3-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccncc2)cc2c1CCN2C(=O)C(Cc1ccc(F)cc1)NCc1ccccn1
InChIInChI=1S/C29H25FN4O3/c30-22-6-4-19(5-7-22)15-26(33-18-23-3-1-2-11-32-23)28(35)34-14-10-24-25(29(36)37)16-21(17-27(24)34)20-8-12-31-13-9-20/h1-9,11-13,16-17,26,33H,10,14-15,18H2,(H,36,37)
InChIKeyJCDQJHCOHKJRCP-UHFFFAOYSA-N
XLogP4.27
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid?
The IUPAC name of 1-[3-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid (CID 67496749) is 1-[3-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid?
The canonical SMILES for 1-[3-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid is O=C(O)c1cc(-c2ccncc2)cc2c1CCN2C(=O)C(Cc1ccc(F)cc1)NCc1ccccn1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid?
The InChIKey is JCDQJHCOHKJRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O3/c30-22-6-4-19(5-7-22)15-26(33-18-23-3-1-2-11-32-23)28(35)34-14-10-24-25(29(36)37)16-21(17-27(24)34)20-8-12-31-13-9-20/h1-9,11-13,16-17,26,33H,10,14-15,18H2,(H,36,37).
What are the key properties of 1-[3-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid?
1-[3-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid has a molecular weight of 496.54 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid is sourced from PubChem (CID 67496749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).