5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-pentyl-3-[4-(trifluoromethoxy)phenyl]indole;5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentanal;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;methane;methyl formate

C97H105Cl6F9N10O6 — CID 157128120

IUPAC5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-pentyl-3-[4-(trifluoromethoxy)phenyl]indole;5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentanal;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;methane;methyl formate
SMILESC.CCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.COC=O.NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.O=CCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
InChIInChI=1S/C32H32Cl2F3N3O2.C32H34Cl2F3N3O.C30H31Cl2F3N4O.C2H4O2.CH4/c33-29-5-4-6-30(34)28(29)21-39-16-14-38(15-17-39)20-23-7-12-31-26(19-23)27(22-40(31)13-2-1-3-18-41)24-8-10-25(11-9-24)42-32(35,36)37;1-2-3-4-14-40-22-27(24-9-11-25(12-10-24)41-32(35,36)37)26-19-23(8-13-31(26)40)20-38-15-17-39(18-16-38)21-28-29(33)6-5-7-30(28)34;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;1-4-2-3;/h4-12,18-19,22H,1-3,13-17,20-21H2;5-13,19,22H,2-4,14-18,20-21H2,1H3;1,3-10,17,20H,2,11-16,18-19,36H2;2H,1H3;1H4
InChIKeyAISXJCRHBCEHJG-UHFFFAOYSA-N
MW1890.67 g/mol
LogP24.83
Rot. Bonds31

About 5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-pentyl-3-[4-(trifluoromethoxy)phenyl]indole;5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentanal;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;methane;methyl formate

5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-pentyl-3-[4-(trifluoromethoxy)phenyl]indole;5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentanal;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;methane;methyl formate (PubChem CID 157128120) has the molecular formula C97H105Cl6F9N10O6 and a molecular weight of 1890.67 g/mol. Its IUPAC name is 5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-pentyl-3-[4-(trifluoromethoxy)phenyl]indole;5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentanal;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;methane;methyl formate.

Molecular Properties

Compound Name5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-pentyl-3-[4-(trifluoromethoxy)phenyl]indole;5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentanal;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;methane;methyl formate
PubChem CID157128120
Molecular FormulaC97H105Cl6F9N10O6
Molecular Weight1890.67 g/mol
Exact Mass1886.62
IUPAC Name5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-pentyl-3-[4-(trifluoromethoxy)phenyl]indole;5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentanal;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;methane;methyl formate
SMILESC.CCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.COC=O.NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.O=CCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
InChIInChI=1S/C32H32Cl2F3N3O2.C32H34Cl2F3N3O.C30H31Cl2F3N4O.C2H4O2.CH4/c33-29-5-4-6-30(34)28(29)21-39-16-14-38(15-17-39)20-23-7-12-31-26(19-23)27(22-40(31)13-2-1-3-18-41)24-8-10-25(11-9-24)42-32(35,36)37;1-2-3-4-14-40-22-27(24-9-11-25(12-10-24)41-32(35,36)37)26-19-23(8-13-31(26)40)20-38-15-17-39(18-16-38)21-28-29(33)6-5-7-30(28)34;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;1-4-2-3;/h4-12,18-19,22H,1-3,13-17,20-21H2;5-13,19,22H,2-4,14-18,20-21H2,1H3;1,3-10,17,20H,2,11-16,18-19,36H2;2H,1H3;1H4
InChIKeyAISXJCRHBCEHJG-UHFFFAOYSA-N
XLogP24.83
TPSA131.31 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001890.67
LogP ≤ 524.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-pentyl-3-[4-(trifluoromethoxy)phenyl]indole;5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentanal;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;methane;methyl formate with MolForge

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Related Compounds

Pan-RAS-IN-1
CID 102004330
tert-butyl N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate
CID 118541057
4-Amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid
CID 118541058
tert-butyl 4-amino-4-(3-(5-((4-(2,6-dichlorobenzyl)piperazin-1-yl)methyl)-3-(4-(trifluoromethoxy)phenyl)-1H-indol-1-yl)propylcarbamoyl)piperidine-1-carboxylate
CID 118541063
4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
CID 118550334
N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[5-(2-propan-2-yloxyphenyl)pyridin-2-yl]methylamino]piperidine-4-carboxamide
CID 118550345
tert-butyl 4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate
CID 118550347
1-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]cyclohexane-1-carboxamide
CID 122471402
N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxamide
CID 122471408
N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1-[[5-(2-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]cyclohexane-1-carboxamide
CID 122471409
Tert-butyl 4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-methylpiperidine-1-carboxylate
CID 122471416
N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide
CID 122471426

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-pentyl-3-[4-(trifluoromethoxy)phenyl]indole;5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentanal;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;methane;methyl formate?
The IUPAC name of 5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-pentyl-3-[4-(trifluoromethoxy)phenyl]indole;5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentanal;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;methane;methyl formate (CID 157128120) is 5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-pentyl-3-[4-(trifluoromethoxy)phenyl]indole;5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentanal;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;methane;methyl formate.
What is the SMILES notation for 5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-pentyl-3-[4-(trifluoromethoxy)phenyl]indole;5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentanal;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;methane;methyl formate?
The canonical SMILES for 5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-pentyl-3-[4-(trifluoromethoxy)phenyl]indole;5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentanal;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;methane;methyl formate is C.CCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.COC=O.NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.O=CCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.
What is the InChIKey of 5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-pentyl-3-[4-(trifluoromethoxy)phenyl]indole;5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentanal;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;methane;methyl formate?
The InChIKey is AISXJCRHBCEHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2F3N3O2.C32H34Cl2F3N3O.C30H31Cl2F3N4O.C2H4O2.CH4/c33-29-5-4-6-30(34)28(29)21-39-16-14-38(15-17-39)20-23-7-12-31-26(19-23)27(22-40(31)13-2-1-3-18-41)24-8-10-25(11-9-24)42-32(35,36)37;1-2-3-4-14-40-22-27(24-9-11-25(12-10-24)41-32(35,36)37)26-19-23(8-13-31(26)40)20-38-15-17-39(18-16-38)21-28-29(33)6-5-7-30(28)34;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;1-4-2-3;/h4-12,18-19,22H,1-3,13-17,20-21H2;5-13,19,22H,2-4,14-18,20-21H2,1H3;1,3-10,17,20H,2,11-16,18-19,36H2;2H,1H3;1H4.
What are the key properties of 5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-pentyl-3-[4-(trifluoromethoxy)phenyl]indole;5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentanal;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;methane;methyl formate?
5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-pentyl-3-[4-(trifluoromethoxy)phenyl]indole;5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentanal;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;methane;methyl formate has a molecular weight of 1890.67 g/mol, XLogP of 24.83, 31 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-pentyl-3-[4-(trifluoromethoxy)phenyl]indole;5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentanal;3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;methane;methyl formate is sourced from PubChem (CID 157128120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).