1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(3-fluoro-4-methylphenyl)urea

C25H24FN3O2 — CID 95081855

About 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(3-fluoro-4-methylphenyl)urea

1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(3-fluoro-4-methylphenyl)urea (PubChem CID 95081855) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(3-fluoro-4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(3-fluoro-4-methylphenyl)urea
• PubChem CID: 95081855
• Molecular Formula: C25H24FN3O2
• Molecular Weight: 417.48 g/mol
• Exact Mass: 417.19
• IUPAC Name: 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(3-fluoro-4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)NCc2ccc3c(c2)N(C(=O)c2ccccc2)[C@@H](C)C3)cc1F
• InChI: InChI=1S/C25H24FN3O2/c1-16-8-11-21(14-22(16)26)28-25(31)27-15-18-9-10-20-12-17(2)29(23(20)13-18)24(30)19-6-4-3-5-7-19/h3-11,13-14,17H,12,15H2,1-2H3,(H2,27,28,31)/t17-/m0/s1
• InChIKey: QGXZATYZKKDGRU-KRWDZBQOSA-N
• XLogP: 5.05
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.48
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(3-fluoro-4-methylphenyl)urea?

The IUPAC name of 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(3-fluoro-4-methylphenyl)urea (CID 95081855) is 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(3-fluoro-4-methylphenyl)urea.

What is the SMILES notation for 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(3-fluoro-4-methylphenyl)urea?

The canonical SMILES for 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(3-fluoro-4-methylphenyl)urea is Cc1ccc(NC(=O)NCc2ccc3c(c2)N(C(=O)c2ccccc2)[C@@H](C)C3)cc1F.

What is the InChIKey of 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(3-fluoro-4-methylphenyl)urea?

The InChIKey is QGXZATYZKKDGRU-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24FN3O2/c1-16-8-11-21(14-22(16)26)28-25(31)27-15-18-9-10-20-12-17(2)29(23(20)13-18)24(30)19-6-4-3-5-7-19/h3-11,13-14,17H,12,15H2,1-2H3,(H2,27,28,31)/t17-/m0/s1.

What are the key properties of 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(3-fluoro-4-methylphenyl)urea?

1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(3-fluoro-4-methylphenyl)urea has a molecular weight of 417.48 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-(3-fluoro-4-methylphenyl)urea is sourced from PubChem (CID 95081855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).