1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea

C26H29ClN4O2 — CID 30294579

About 1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea

1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea (PubChem CID 30294579) has the molecular formula C26H29ClN4O2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea
• PubChem CID: 30294579
• Molecular Formula: C26H29ClN4O2
• Molecular Weight: 465.00 g/mol
• Exact Mass: 464.20
• IUPAC Name: 1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea
• SMILES: COc1ccc(Cl)cc1NC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21
• InChI: InChI=1S/C26H29ClN4O2/c1-30(2)21-11-8-19(9-12-21)24(31-15-14-18-6-4-5-7-23(18)31)17-28-26(32)29-22-16-20(27)10-13-25(22)33-3/h4-13,16,24H,14-15,17H2,1-3H3,(H2,28,29,32)/t24-/m1/s1
• InChIKey: OYQAFKGZPPJJFY-XMMPIXPASA-N
• XLogP: 5.34
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.00
LogP ≤ 5	5.34
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-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea?

The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea (CID 30294579) is 1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea.

What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea?

The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea is COc1ccc(Cl)cc1NC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21.

What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea?

The InChIKey is OYQAFKGZPPJJFY-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29ClN4O2/c1-30(2)21-11-8-19(9-12-21)24(31-15-14-18-6-4-5-7-23(18)31)17-28-26(32)29-22-16-20(27)10-13-25(22)33-3/h4-13,16,24H,14-15,17H2,1-3H3,(H2,28,29,32)/t24-/m1/s1.

What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea?

1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea has a molecular weight of 465.00 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea is sourced from PubChem (CID 30294579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).