[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone;tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate

C65H68Cl2F6N8O6 — CID 157484389

About [1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone;tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate

[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone;tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate (PubChem CID 157484389) has the molecular formula C65H68Cl2F6N8O6 and a molecular weight of 1242.20 g/mol. Its IUPAC name is [1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone;tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: [1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone;tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate
• PubChem CID: 157484389
• Molecular Formula: C65H68Cl2F6N8O6
• Molecular Weight: 1242.20 g/mol
• Exact Mass: 1240.45
• IUPAC Name: [1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone;tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)ccc21.NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)ccc21
• InChI: InChI=1S/C35H38ClF3N4O4.C30H30ClF3N4O2/c1-34(2,3)47-33(45)40-15-6-16-43-23-29(24-9-12-27(13-10-24)46-35(37,38)39)28-21-25(11-14-31(28)43)32(44)42-19-17-41(18-20-42)22-26-7-4-5-8-30(26)36;31-27-5-2-1-4-23(27)19-36-14-16-37(17-15-36)29(39)22-8-11-28-25(18-22)26(20-38(28)13-3-12-35)21-6-9-24(10-7-21)40-30(32,33)34/h4-5,7-14,21,23H,6,15-20,22H2,1-3H3,(H,40,45);1-2,4-11,18,20H,3,12-17,19,35H2
• InChIKey: BWNNMUGTQDUROH-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 139.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.20
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone;tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate?

The IUPAC name of [1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone;tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate (CID 157484389) is [1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone;tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate.

What is the SMILES notation for [1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone;tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate?

The canonical SMILES for [1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone;tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)ccc21.NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)ccc21.

What is the InChIKey of [1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone;tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate?

The InChIKey is BWNNMUGTQDUROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClF3N4O4.C30H30ClF3N4O2/c1-34(2,3)47-33(45)40-15-6-16-43-23-29(24-9-12-27(13-10-24)46-35(37,38)39)28-21-25(11-14-31(28)43)32(44)42-19-17-41(18-20-42)22-26-7-4-5-8-30(26)36;31-27-5-2-1-4-23(27)19-36-14-16-37(17-15-36)29(39)22-8-11-28-25(18-22)26(20-38(28)13-3-12-35)21-6-9-24(10-7-21)40-30(32,33)34/h4-5,7-14,21,23H,6,15-20,22H2,1-3H3,(H,40,45);1-2,4-11,18,20H,3,12-17,19,35H2.

What are the key properties of [1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone;tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate?

[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone;tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate has a molecular weight of 1242.20 g/mol, XLogP of 13.90, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone;tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate is sourced from PubChem (CID 157484389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).