tert-butyl N-[2-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethyl]carbamate;tert-butyl N-(2-oxoethyl)carbamate;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;N'-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]ethane-1,2-diamine

C106H124Cl6F9N15O8 — CID 158210091

About tert-butyl N-[2-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethyl]carbamate;tert-butyl N-(2-oxoethyl)carbamate;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;N'-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]ethane-1,2-diamine

tert-butyl N-[2-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethyl]carbamate;tert-butyl N-(2-oxoethyl)carbamate;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;N'-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]ethane-1,2-diamine (PubChem CID 158210091) has the molecular formula C106H124Cl6F9N15O8 and a molecular weight of 2119.95 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethyl]carbamate;tert-butyl N-(2-oxoethyl)carbamate;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;N'-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethyl]carbamate;tert-butyl N-(2-oxoethyl)carbamate;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;N'-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]ethane-1,2-diamine
• PubChem CID: 158210091
• Molecular Formula: C106H124Cl6F9N15O8
• Molecular Weight: 2119.95 g/mol
• Exact Mass: 2115.77
• IUPAC Name: tert-butyl N-[2-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethyl]carbamate;tert-butyl N-(2-oxoethyl)carbamate;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;N'-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]ethane-1,2-diamine
• SMILES: CC(C)(C)OC(=O)NCC=O.CC(C)(C)OC(=O)NCCNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.NCCNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
• InChI: InChI=1S/C37H44Cl2F3N5O3.C32H36Cl2F3N5O.C30H31Cl2F3N4O.C7H13NO3/c1-36(2,3)50-35(48)44-16-15-43-14-5-17-47-25-30(27-9-11-28(12-10-27)49-37(40,41)42)29-22-26(8-13-34(29)47)23-45-18-20-46(21-19-45)24-31-32(38)6-4-7-33(31)39;33-29-3-1-4-30(34)28(29)21-41-17-15-40(16-18-41)20-23-5-10-31-26(19-23)27(22-42(31)14-2-12-39-13-11-38)24-6-8-25(9-7-24)43-32(35,36)37;31-27-3-1-4-28(32)26(27)19-38-15-13-37(14-16-38)18-21-5-10-29-24(17-21)25(20-39(29)12-2-11-36)22-6-8-23(9-7-22)40-30(33,34)35;1-7(2,3)11-6(10)8-4-5-9/h4,6-13,22,25,43H,5,14-21,23-24H2,1-3H3,(H,44,48);1,3-10,19,22,39H,2,11-18,20-21,38H2;1,3-10,17,20H,2,11-16,18-19,36H2;5H,4H2,1-3H3,(H,8,10)
• InChIKey: GBYUZZSYTMIXSV-UHFFFAOYSA-N
• XLogP: 23.00
• TPSA: 231.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2119.95
LogP ≤ 5	23.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethyl]carbamate;tert-butyl N-(2-oxoethyl)carbamate;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;N'-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]ethane-1,2-diamine?

The IUPAC name of tert-butyl N-[2-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethyl]carbamate;tert-butyl N-(2-oxoethyl)carbamate;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;N'-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]ethane-1,2-diamine (CID 158210091) is tert-butyl N-[2-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethyl]carbamate;tert-butyl N-(2-oxoethyl)carbamate;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;N'-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]ethane-1,2-diamine.

What is the SMILES notation for tert-butyl N-[2-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethyl]carbamate;tert-butyl N-(2-oxoethyl)carbamate;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;N'-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]ethane-1,2-diamine?

The canonical SMILES for tert-butyl N-[2-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethyl]carbamate;tert-butyl N-(2-oxoethyl)carbamate;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;N'-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]ethane-1,2-diamine is CC(C)(C)OC(=O)NCC=O.CC(C)(C)OC(=O)NCCNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.NCCNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.

What is the InChIKey of tert-butyl N-[2-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethyl]carbamate;tert-butyl N-(2-oxoethyl)carbamate;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;N'-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]ethane-1,2-diamine?

The InChIKey is GBYUZZSYTMIXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44Cl2F3N5O3.C32H36Cl2F3N5O.C30H31Cl2F3N4O.C7H13NO3/c1-36(2,3)50-35(48)44-16-15-43-14-5-17-47-25-30(27-9-11-28(12-10-27)49-37(40,41)42)29-22-26(8-13-34(29)47)23-45-18-20-46(21-19-45)24-31-32(38)6-4-7-33(31)39;33-29-3-1-4-30(34)28(29)21-41-17-15-40(16-18-41)20-23-5-10-31-26(19-23)27(22-42(31)14-2-12-39-13-11-38)24-6-8-25(9-7-24)43-32(35,36)37;31-27-3-1-4-28(32)26(27)19-38-15-13-37(14-16-38)18-21-5-10-29-24(17-21)25(20-39(29)12-2-11-36)22-6-8-23(9-7-22)40-30(33,34)35;1-7(2,3)11-6(10)8-4-5-9/h4,6-13,22,25,43H,5,14-21,23-24H2,1-3H3,(H,44,48);1,3-10,19,22,39H,2,11-18,20-21,38H2;1,3-10,17,20H,2,11-16,18-19,36H2;5H,4H2,1-3H3,(H,8,10).

What are the key properties of tert-butyl N-[2-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethyl]carbamate;tert-butyl N-(2-oxoethyl)carbamate;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;N'-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]ethane-1,2-diamine?

tert-butyl N-[2-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethyl]carbamate;tert-butyl N-(2-oxoethyl)carbamate;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;N'-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]ethane-1,2-diamine has a molecular weight of 2119.95 g/mol, XLogP of 23.00, 36 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethyl]carbamate;tert-butyl N-(2-oxoethyl)carbamate;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;N'-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]ethane-1,2-diamine is sourced from PubChem (CID 158210091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).