2-[1-[1-(2-chloro-6-fluorophenyl)ethyl]-7-(1,1,1-trifluoropropan-2-yloxy)indol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C24H23ClF4N4O3 — CID 163745517

About 2-[1-[1-(2-chloro-6-fluorophenyl)ethyl]-7-(1,1,1-trifluoropropan-2-yloxy)indol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[1-[1-(2-chloro-6-fluorophenyl)ethyl]-7-(1,1,1-trifluoropropan-2-yloxy)indol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 163745517) has the molecular formula C24H23ClF4N4O3 and a molecular weight of 526.92 g/mol. Its IUPAC name is 2-[1-[1-(2-chloro-6-fluorophenyl)ethyl]-7-(1,1,1-trifluoropropan-2-yloxy)indol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[1-[1-(2-chloro-6-fluorophenyl)ethyl]-7-(1,1,1-trifluoropropan-2-yloxy)indol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 163745517
• Molecular Formula: C24H23ClF4N4O3
• Molecular Weight: 526.92 g/mol
• Exact Mass: 526.14
• IUPAC Name: 2-[1-[1-(2-chloro-6-fluorophenyl)ethyl]-7-(1,1,1-trifluoropropan-2-yloxy)indol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• SMILES: CCn1c(CO)nn(-c2cc(OC(C)C(F)(F)F)c3c(ccn3C(C)c3c(F)cccc3Cl)c2)c1=O
• InChI: InChI=1S/C24H23ClF4N4O3/c1-4-31-20(12-34)30-33(23(31)35)16-10-15-8-9-32(13(2)21-17(25)6-5-7-18(21)26)22(15)19(11-16)36-14(3)24(27,28)29/h5-11,13-14,34H,4,12H2,1-3H3
• InChIKey: LLNGMAZQHBOWEK-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 74.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.92
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2-chloro-6-fluorophenyl)ethyl]-7-(1,1,1-trifluoropropan-2-yloxy)indol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The IUPAC name of 2-[1-[1-(2-chloro-6-fluorophenyl)ethyl]-7-(1,1,1-trifluoropropan-2-yloxy)indol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 163745517) is 2-[1-[1-(2-chloro-6-fluorophenyl)ethyl]-7-(1,1,1-trifluoropropan-2-yloxy)indol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[1-[1-(2-chloro-6-fluorophenyl)ethyl]-7-(1,1,1-trifluoropropan-2-yloxy)indol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The canonical SMILES for 2-[1-[1-(2-chloro-6-fluorophenyl)ethyl]-7-(1,1,1-trifluoropropan-2-yloxy)indol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2cc(OC(C)C(F)(F)F)c3c(ccn3C(C)c3c(F)cccc3Cl)c2)c1=O.

What is the InChIKey of 2-[1-[1-(2-chloro-6-fluorophenyl)ethyl]-7-(1,1,1-trifluoropropan-2-yloxy)indol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The InChIKey is LLNGMAZQHBOWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF4N4O3/c1-4-31-20(12-34)30-33(23(31)35)16-10-15-8-9-32(13(2)21-17(25)6-5-7-18(21)26)22(15)19(11-16)36-14(3)24(27,28)29/h5-11,13-14,34H,4,12H2,1-3H3.

What are the key properties of 2-[1-[1-(2-chloro-6-fluorophenyl)ethyl]-7-(1,1,1-trifluoropropan-2-yloxy)indol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

2-[1-[1-(2-chloro-6-fluorophenyl)ethyl]-7-(1,1,1-trifluoropropan-2-yloxy)indol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 526.92 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-(2-chloro-6-fluorophenyl)ethyl]-7-(1,1,1-trifluoropropan-2-yloxy)indol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 163745517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).