1-butyl-3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;methane

C95H109Cl6F3N10O — CID 159777938

About 1-butyl-3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;methane

1-butyl-3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;methane (PubChem CID 159777938) has the molecular formula C95H109Cl6F3N10O and a molecular weight of 1676.70 g/mol. Its IUPAC name is 1-butyl-3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;methane.

Molecular Properties

• Compound Name: 1-butyl-3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;methane
• PubChem CID: 159777938
• Molecular Formula: C95H109Cl6F3N10O
• Molecular Weight: 1676.70 g/mol
• Exact Mass: 1672.69
• IUPAC Name: 1-butyl-3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;methane
• SMILES: C.CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(C(C)(C)c4ccccc4Cl)CC3)ccc21.CCCCn1cc(-c2cccc(CN)c2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.CCCCn1cc(-c2ccccc2Cl)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
• InChI: InChI=1S/C33H37ClF3N3O.C31H36Cl2N4.C30H32Cl3N3.CH4/c1-4-5-16-39-23-28(25-11-13-26(14-12-25)41-33(35,36)37)27-21-24(10-15-31(27)39)22-38-17-19-40(20-18-38)32(2,3)29-8-6-7-9-30(29)34;1-2-3-12-37-22-27(25-7-4-6-23(17-25)19-34)26-18-24(10-11-31(26)37)20-35-13-15-36(16-14-35)21-28-29(32)8-5-9-30(28)33;1-2-3-13-36-21-25(23-7-4-5-8-27(23)31)24-18-22(11-12-30(24)36)19-34-14-16-35(17-15-34)20-26-28(32)9-6-10-29(26)33;/h6-15,21,23H,4-5,16-20,22H2,1-3H3;4-11,17-18,22H,2-3,12-16,19-21,34H2,1H3;4-12,18,21H,2-3,13-17,19-20H2,1H3;1H4
• InChIKey: NGZHMXWVNUTUTM-UHFFFAOYSA-N
• XLogP: 24.93
• TPSA: 69.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1676.70
LogP ≤ 5	24.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;methane?

The IUPAC name of 1-butyl-3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;methane (CID 159777938) is 1-butyl-3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;methane.

What is the SMILES notation for 1-butyl-3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;methane?

The canonical SMILES for 1-butyl-3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;methane is C.CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(C(C)(C)c4ccccc4Cl)CC3)ccc21.CCCCn1cc(-c2cccc(CN)c2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.CCCCn1cc(-c2ccccc2Cl)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.

What is the InChIKey of 1-butyl-3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;methane?

The InChIKey is NGZHMXWVNUTUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClF3N3O.C31H36Cl2N4.C30H32Cl3N3.CH4/c1-4-5-16-39-23-28(25-11-13-26(14-12-25)41-33(35,36)37)27-21-24(10-15-31(27)39)22-38-17-19-40(20-18-38)32(2,3)29-8-6-7-9-30(29)34;1-2-3-12-37-22-27(25-7-4-6-23(17-25)19-34)26-18-24(10-11-31(26)37)20-35-13-15-36(16-14-35)21-28-29(32)8-5-9-30(28)33;1-2-3-13-36-21-25(23-7-4-5-8-27(23)31)24-18-22(11-12-30(24)36)19-34-14-16-35(17-15-34)20-26-28(32)9-6-10-29(26)33;/h6-15,21,23H,4-5,16-20,22H2,1-3H3;4-11,17-18,22H,2-3,12-16,19-21,34H2,1H3;4-12,18,21H,2-3,13-17,19-20H2,1H3;1H4.

What are the key properties of 1-butyl-3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;methane?

1-butyl-3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;methane has a molecular weight of 1676.70 g/mol, XLogP of 24.93, 26 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indole;1-butyl-5-[[4-[2-(2-chlorophenyl)propan-2-yl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;[3-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]phenyl]methanamine;methane is sourced from PubChem (CID 159777938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).