1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea

C23H21F6N3O2 — CID 156816112

About 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea

1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea (PubChem CID 156816112) has the molecular formula C23H21F6N3O2 and a molecular weight of 485.43 g/mol. Its IUPAC name is 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea.

Molecular Properties

• Compound Name: 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
• PubChem CID: 156816112
• Molecular Formula: C23H21F6N3O2
• Molecular Weight: 485.43 g/mol
• Exact Mass: 485.15
• IUPAC Name: 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea
• SMILES: O=C(NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)NC[C@@H](O)C(F)(F)F
• InChI: InChI=1S/C23H21F6N3O2/c24-14-3-1-12(2-4-14)20-19(16-7-15(25)8-17(26)21(16)32-20)13-5-11(6-13)9-30-22(34)31-10-18(33)23(27,28)29/h1-4,7-8,11,13,18,32-33H,5-6,9-10H2,(H2,30,31,34)/t11?,13?,18-/m1/s1
• InChIKey: WWABVGLZRBMACQ-LJMKFJKQSA-N
• XLogP: 4.97
• TPSA: 77.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.43
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea?

The IUPAC name of 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea (CID 156816112) is 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea.

What is the SMILES notation for 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea?

The canonical SMILES for 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea is O=C(NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)NC[C@@H](O)C(F)(F)F.

What is the InChIKey of 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea?

The InChIKey is WWABVGLZRBMACQ-LJMKFJKQSA-N. The full InChI is InChI=1S/C23H21F6N3O2/c24-14-3-1-12(2-4-14)20-19(16-7-15(25)8-17(26)21(16)32-20)13-5-11(6-13)9-30-22(34)31-10-18(33)23(27,28)29/h1-4,7-8,11,13,18,32-33H,5-6,9-10H2,(H2,30,31,34)/t11?,13?,18-/m1/s1.

What are the key properties of 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea?

1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea has a molecular weight of 485.43 g/mol, XLogP of 4.97, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]urea is sourced from PubChem (CID 156816112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).