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

C28H31N3O4 — CID 16645858

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

1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea (PubChem CID 16645858) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea
• PubChem CID: 16645858
• Molecular Formula: C28H31N3O4
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.23
• IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea
• SMILES: COc1ccc2[nH]cc(CCN(Cc3ccc(OC)c(OC)c3)C(=O)Nc3ccc(C)cc3)c2c1
• InChI: InChI=1S/C28H31N3O4/c1-19-5-8-22(9-6-19)30-28(32)31(18-20-7-12-26(34-3)27(15-20)35-4)14-13-21-17-29-25-11-10-23(33-2)16-24(21)25/h5-12,15-17,29H,13-14,18H2,1-4H3,(H,30,32)
• InChIKey: YIRXESZGVQXGBC-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 75.82 Ų
• H-Bond Donors: 2
• 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	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea (CID 16645858) is 1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea.

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

The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea is COc1ccc2[nH]cc(CCN(Cc3ccc(OC)c(OC)c3)C(=O)Nc3ccc(C)cc3)c2c1.

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

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

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

1-[(3,4-dimethoxyphenyl)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 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 16645858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).