1-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea

C28H31N3O4 — CID 17340961

About 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea

1-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea (PubChem CID 17340961) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea
• PubChem CID: 17340961
• Molecular Formula: C28H31N3O4
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.23
• IUPAC Name: 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea
• SMILES: CCOc1cc(CN(CCc2c[nH]c3ccc(OC)cc23)C(=O)Nc2ccc(C)cc2)ccc1O
• InChI: InChI=1S/C28H31N3O4/c1-4-35-27-15-20(7-12-26(27)32)18-31(28(33)30-22-8-5-19(2)6-9-22)14-13-21-17-29-25-11-10-23(34-3)16-24(21)25/h5-12,15-17,29,32H,4,13-14,18H2,1-3H3,(H,30,33)
• InChIKey: DNPFLFVUJJPIMC-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 86.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea?

The IUPAC name of 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea (CID 17340961) is 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea.

What is the SMILES notation for 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea?

The canonical SMILES for 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea is CCOc1cc(CN(CCc2c[nH]c3ccc(OC)cc23)C(=O)Nc2ccc(C)cc2)ccc1O.

What is the InChIKey of 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea?

The InChIKey is DNPFLFVUJJPIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-4-35-27-15-20(7-12-26(27)32)18-31(28(33)30-22-8-5-19(2)6-9-22)14-13-21-17-29-25-11-10-23(34-3)16-24(21)25/h5-12,15-17,29,32H,4,13-14,18H2,1-3H3,(H,30,33).

What are the key properties of 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea?

1-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea has a molecular weight of 473.57 g/mol, XLogP of 5.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 17340961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).