1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea

C20H20F3N3O2 — CID 166586116

About 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea

1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea (PubChem CID 166586116) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
• PubChem CID: 166586116
• Molecular Formula: C20H20F3N3O2
• Molecular Weight: 391.39 g/mol
• Exact Mass: 391.15
• IUPAC Name: 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
• SMILES: C[C@@H](CO)NC(=O)NCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
• InChI: InChI=1S/C20H20F3N3O2/c1-11(10-27)25-20(28)24-7-6-15-16-8-14(22)9-17(23)19(16)26-18(15)12-2-4-13(21)5-3-12/h2-5,8-9,11,26-27H,6-7,10H2,1H3,(H2,24,25,28)/t11-/m0/s1
• InChIKey: HTQWQWVYZVNCCF-NSHDSACASA-N
• XLogP: 3.47
• TPSA: 77.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.39
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea?

The IUPAC name of 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea (CID 166586116) is 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea.

What is the SMILES notation for 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea?

The canonical SMILES for 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea is C[C@@H](CO)NC(=O)NCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12.

What is the InChIKey of 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea?

The InChIKey is HTQWQWVYZVNCCF-NSHDSACASA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-11(10-27)25-20(28)24-7-6-15-16-8-14(22)9-17(23)19(16)26-18(15)12-2-4-13(21)5-3-12/h2-5,8-9,11,26-27H,6-7,10H2,1H3,(H2,24,25,28)/t11-/m0/s1.

What are the key properties of 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea?

1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea has a molecular weight of 391.39 g/mol, XLogP of 3.47, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea is sourced from PubChem (CID 166586116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).