3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propan-2-ylurea

C26H32ClFN4O — CID 67785260

About 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propan-2-ylurea

3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propan-2-ylurea (PubChem CID 67785260) has the molecular formula C26H32ClFN4O and a molecular weight of 471.02 g/mol. Its IUPAC name is 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propan-2-ylurea.

Molecular Properties

• Compound Name: 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propan-2-ylurea
• PubChem CID: 67785260
• Molecular Formula: C26H32ClFN4O
• Molecular Weight: 471.02 g/mol
• Exact Mass: 470.22
• IUPAC Name: 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propan-2-ylurea
• SMILES: CC(C)N(C)C(=O)NCCN1CCC(c2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)CC1
• InChI: InChI=1S/C26H32ClFN4O/c1-18(2)30(3)26(33)29-12-15-31-13-10-19(11-14-31)24-17-32(22-7-5-21(28)6-8-22)25-16-20(27)4-9-23(24)25/h4-9,16-19H,10-15H2,1-3H3,(H,29,33)
• InChIKey: ZUROKDXOHHLJFV-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 40.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.02
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propan-2-ylurea?

The IUPAC name of 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propan-2-ylurea (CID 67785260) is 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propan-2-ylurea.

What is the SMILES notation for 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propan-2-ylurea?

The canonical SMILES for 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propan-2-ylurea is CC(C)N(C)C(=O)NCCN1CCC(c2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)CC1.

What is the InChIKey of 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propan-2-ylurea?

The InChIKey is ZUROKDXOHHLJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN4O/c1-18(2)30(3)26(33)29-12-15-31-13-10-19(11-14-31)24-17-32(22-7-5-21(28)6-8-22)25-16-20(27)4-9-23(24)25/h4-9,16-19H,10-15H2,1-3H3,(H,29,33).

What are the key properties of 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propan-2-ylurea?

3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propan-2-ylurea has a molecular weight of 471.02 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propan-2-ylurea is sourced from PubChem (CID 67785260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).