3-[2,6-di(propan-2-yl)phenyl]-1-[(4-fluorophenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea

C31H36FN3O2 — CID 42696027

About 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-fluorophenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea

3-[2,6-di(propan-2-yl)phenyl]-1-[(4-fluorophenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea (PubChem CID 42696027) has the molecular formula C31H36FN3O2 and a molecular weight of 501.65 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-fluorophenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea.

Molecular Properties

• Compound Name: 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-fluorophenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
• PubChem CID: 42696027
• Molecular Formula: C31H36FN3O2
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.28
• IUPAC Name: 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-fluorophenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
• SMILES: COc1ccc2[nH]cc(CCN(Cc3ccc(F)cc3)C(=O)Nc3c(C(C)C)cccc3C(C)C)c2c1
• InChI: InChI=1S/C31H36FN3O2/c1-20(2)26-7-6-8-27(21(3)4)30(26)34-31(36)35(19-22-9-11-24(32)12-10-22)16-15-23-18-33-29-14-13-25(37-5)17-28(23)29/h6-14,17-18,20-21,33H,15-16,19H2,1-5H3,(H,34,36)
• InChIKey: BSFDJGFZCDBGEV-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-fluorophenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea?

The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-fluorophenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea (CID 42696027) is 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-fluorophenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea.

What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-fluorophenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea?

The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-fluorophenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea is COc1ccc2[nH]cc(CCN(Cc3ccc(F)cc3)C(=O)Nc3c(C(C)C)cccc3C(C)C)c2c1.

What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-fluorophenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea?

The InChIKey is BSFDJGFZCDBGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O2/c1-20(2)26-7-6-8-27(21(3)4)30(26)34-31(36)35(19-22-9-11-24(32)12-10-22)16-15-23-18-33-29-14-13-25(37-5)17-28(23)29/h6-14,17-18,20-21,33H,15-16,19H2,1-5H3,(H,34,36).

What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-fluorophenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea?

3-[2,6-di(propan-2-yl)phenyl]-1-[(4-fluorophenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea has a molecular weight of 501.65 g/mol, XLogP of 7.84, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-fluorophenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea is sourced from PubChem (CID 42696027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).