1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)urea

C26H29N3O2 — CID 42700935

About 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)urea

1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)urea (PubChem CID 42700935) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)urea
• PubChem CID: 42700935
• Molecular Formula: C26H29N3O2
• Molecular Weight: 415.54 g/mol
• Exact Mass: 415.23
• IUPAC Name: 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)N(CCc2c[nH]c3ccccc23)CC2CC3C=CC2C3)cc1
• InChI: InChI=1S/C26H29N3O2/c1-31-23-10-8-22(9-11-23)28-26(30)29(17-21-15-18-6-7-19(21)14-18)13-12-20-16-27-25-5-3-2-4-24(20)25/h2-11,16,18-19,21,27H,12-15,17H2,1H3,(H,28,30)
• InChIKey: WPSAPMUQEOGEDS-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.54
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)urea?

The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)urea (CID 42700935) is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)urea.

What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)urea?

The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N(CCc2c[nH]c3ccccc23)CC2CC3C=CC2C3)cc1.

What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)urea?

The InChIKey is WPSAPMUQEOGEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-31-23-10-8-22(9-11-23)28-26(30)29(17-21-15-18-6-7-19(21)14-18)13-12-20-16-27-25-5-3-2-4-24(20)25/h2-11,16,18-19,21,27H,12-15,17H2,1H3,(H,28,30).

What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)urea?

1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)urea has a molecular weight of 415.54 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 42700935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).