1-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-3-(4-fluorophenyl)urea

C29H30F2N4O — CID 22714409

About 1-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-3-(4-fluorophenyl)urea

1-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-3-(4-fluorophenyl)urea (PubChem CID 22714409) has the molecular formula C29H30F2N4O and a molecular weight of 488.58 g/mol. Its IUPAC name is 1-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-3-(4-fluorophenyl)urea
• PubChem CID: 22714409
• Molecular Formula: C29H30F2N4O
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.24
• IUPAC Name: 1-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-3-(4-fluorophenyl)urea
• SMILES: Cc1ccc(NC(=O)Nc2ccc(F)cc2)cc1CCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
• InChI: InChI=1S/C29H30F2N4O/c1-19-2-6-25(34-29(36)33-24-7-3-22(30)4-8-24)16-21(19)12-15-35-13-10-20(11-14-35)27-18-32-28-9-5-23(31)17-26(27)28/h2-9,16-18,20,32H,10-15H2,1H3,(H2,33,34,36)
• InChIKey: COKJNEXXCRXHKU-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 60.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-3-(4-fluorophenyl)urea?

The IUPAC name of 1-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-3-(4-fluorophenyl)urea (CID 22714409) is 1-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-3-(4-fluorophenyl)urea.

What is the SMILES notation for 1-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-3-(4-fluorophenyl)urea?

The canonical SMILES for 1-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-3-(4-fluorophenyl)urea is Cc1ccc(NC(=O)Nc2ccc(F)cc2)cc1CCN1CCC(c2c[nH]c3ccc(F)cc23)CC1.

What is the InChIKey of 1-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-3-(4-fluorophenyl)urea?

The InChIKey is COKJNEXXCRXHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O/c1-19-2-6-25(34-29(36)33-24-7-3-22(30)4-8-24)16-21(19)12-15-35-13-10-20(11-14-35)27-18-32-28-9-5-23(31)17-26(27)28/h2-9,16-18,20,32H,10-15H2,1H3,(H2,33,34,36).

What are the key properties of 1-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-3-(4-fluorophenyl)urea?

1-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-3-(4-fluorophenyl)urea has a molecular weight of 488.58 g/mol, XLogP of 6.82, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 22714409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).