1-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2-ethoxyphenyl)urea

C27H32N4O2 — CID 43956439

About 1-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2-ethoxyphenyl)urea

1-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2-ethoxyphenyl)urea (PubChem CID 43956439) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2-ethoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2-ethoxyphenyl)urea
• PubChem CID: 43956439
• Molecular Formula: C27H32N4O2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.25
• IUPAC Name: 1-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2-ethoxyphenyl)urea
• SMILES: CCOc1ccccc1NC(=O)NCC(c1ccc(N(C)C)cc1)N1CCc2ccccc21
• InChI: InChI=1S/C27H32N4O2/c1-4-33-26-12-8-6-10-23(26)29-27(32)28-19-25(21-13-15-22(16-14-21)30(2)3)31-18-17-20-9-5-7-11-24(20)31/h5-16,25H,4,17-19H2,1-3H3,(H2,28,29,32)
• InChIKey: AFIXGSCNDYONJF-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2-ethoxyphenyl)urea?

The IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2-ethoxyphenyl)urea (CID 43956439) is 1-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2-ethoxyphenyl)urea.

What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2-ethoxyphenyl)urea?

The canonical SMILES for 1-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2-ethoxyphenyl)urea is CCOc1ccccc1NC(=O)NCC(c1ccc(N(C)C)cc1)N1CCc2ccccc21.

What is the InChIKey of 1-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2-ethoxyphenyl)urea?

The InChIKey is AFIXGSCNDYONJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-4-33-26-12-8-6-10-23(26)29-27(32)28-19-25(21-13-15-22(16-14-21)30(2)3)31-18-17-20-9-5-7-11-24(20)31/h5-16,25H,4,17-19H2,1-3H3,(H2,28,29,32).

What are the key properties of 1-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2-ethoxyphenyl)urea?

1-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2-ethoxyphenyl)urea has a molecular weight of 444.58 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2-ethoxyphenyl)urea is sourced from PubChem (CID 43956439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).