1-[(2R)-1-(3,4-dichlorophenyl)-4-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]butan-2-yl]-3-ethylurea

C28H35Cl2FN4O — CID 118721204

About 1-[(2R)-1-(3,4-dichlorophenyl)-4-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]butan-2-yl]-3-ethylurea

1-[(2R)-1-(3,4-dichlorophenyl)-4-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]butan-2-yl]-3-ethylurea (PubChem CID 118721204) has the molecular formula C28H35Cl2FN4O and a molecular weight of 533.52 g/mol. Its IUPAC name is 1-[(2R)-1-(3,4-dichlorophenyl)-4-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]butan-2-yl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[(2R)-1-(3,4-dichlorophenyl)-4-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]butan-2-yl]-3-ethylurea
• PubChem CID: 118721204
• Molecular Formula: C28H35Cl2FN4O
• Molecular Weight: 533.52 g/mol
• Exact Mass: 532.22
• IUPAC Name: 1-[(2R)-1-(3,4-dichlorophenyl)-4-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]butan-2-yl]-3-ethylurea
• SMILES: CCNC(=O)N[C@@H](CCN1CCC(c2c(CC)[nH]c3cc(F)ccc23)CC1)Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H35Cl2FN4O/c1-3-25-27(22-7-6-20(31)17-26(22)34-25)19-9-12-35(13-10-19)14-11-21(33-28(36)32-4-2)15-18-5-8-23(29)24(30)16-18/h5-8,16-17,19,21,34H,3-4,9-15H2,1-2H3,(H2,32,33,36)/t21-/m0/s1
• InChIKey: KVUCRPZZSWTVEJ-NRFANRHFSA-N
• XLogP: 6.68
• TPSA: 60.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.52
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(3,4-dichlorophenyl)-4-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]butan-2-yl]-3-ethylurea?

The IUPAC name of 1-[(2R)-1-(3,4-dichlorophenyl)-4-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]butan-2-yl]-3-ethylurea (CID 118721204) is 1-[(2R)-1-(3,4-dichlorophenyl)-4-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]butan-2-yl]-3-ethylurea.

What is the SMILES notation for 1-[(2R)-1-(3,4-dichlorophenyl)-4-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]butan-2-yl]-3-ethylurea?

The canonical SMILES for 1-[(2R)-1-(3,4-dichlorophenyl)-4-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]butan-2-yl]-3-ethylurea is CCNC(=O)N[C@@H](CCN1CCC(c2c(CC)[nH]c3cc(F)ccc23)CC1)Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-[(2R)-1-(3,4-dichlorophenyl)-4-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]butan-2-yl]-3-ethylurea?

The InChIKey is KVUCRPZZSWTVEJ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H35Cl2FN4O/c1-3-25-27(22-7-6-20(31)17-26(22)34-25)19-9-12-35(13-10-19)14-11-21(33-28(36)32-4-2)15-18-5-8-23(29)24(30)16-18/h5-8,16-17,19,21,34H,3-4,9-15H2,1-2H3,(H2,32,33,36)/t21-/m0/s1.

What are the key properties of 1-[(2R)-1-(3,4-dichlorophenyl)-4-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]butan-2-yl]-3-ethylurea?

1-[(2R)-1-(3,4-dichlorophenyl)-4-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]butan-2-yl]-3-ethylurea has a molecular weight of 533.52 g/mol, XLogP of 6.68, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-1-(3,4-dichlorophenyl)-4-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]butan-2-yl]-3-ethylurea is sourced from PubChem (CID 118721204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).