2-[[5-[5-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C23H19FN4O3S — CID 123377287

About 2-[[5-[5-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[5-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 123377287) has the molecular formula C23H19FN4O3S and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[[5-[5-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[5-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• PubChem CID: 123377287
• Molecular Formula: C23H19FN4O3S
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.12
• IUPAC Name: 2-[[5-[5-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• SMILES: O=C(O)CSc1n[nH]c(-c2ccc(-c3ccc4c(c3)CCN4Cc3ccc(F)cc3)o2)n1
• InChI: InChI=1S/C23H19FN4O3S/c24-17-4-1-14(2-5-17)12-28-10-9-15-11-16(3-6-18(15)28)19-7-8-20(31-19)22-25-23(27-26-22)32-13-21(29)30/h1-8,11H,9-10,12-13H2,(H,29,30)(H,25,26,27)
• InChIKey: BEEWPBYHECRLAP-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 95.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[5-[5-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 123377287) is 2-[[5-[5-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[5-[5-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[5-[5-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2ccc(-c3ccc4c(c3)CCN4Cc3ccc(F)cc3)o2)n1.

What is the InChIKey of 2-[[5-[5-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The InChIKey is BEEWPBYHECRLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3S/c24-17-4-1-14(2-5-17)12-28-10-9-15-11-16(3-6-18(15)28)19-7-8-20(31-19)22-25-23(27-26-22)32-13-21(29)30/h1-8,11H,9-10,12-13H2,(H,29,30)(H,25,26,27).

What are the key properties of 2-[[5-[5-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

2-[[5-[5-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 450.50 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 123377287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).