tert-butyl N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;tert-butyl N-[4-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;1-[(2,6-dichlorophenyl)methyl]piperazine;4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine

C103H115Cl6F9N12O8 — CID 158781979

IUPACtert-butyl N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;tert-butyl N-[4-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;1-[(2,6-dichlorophenyl)methyl]piperazine;4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine
SMILESCC(C)(C)OC(=O)NCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(C=O)ccc21.CC(C)(C)OC(=O)NCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.Clc1cccc(Cl)c1CN1CCNCC1.NCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
InChIInChI=1S/C36H41Cl2F3N4O3.C31H33Cl2F3N4O.C25H27F3N2O4.C11H14Cl2N2/c1-35(2,3)48-34(46)42-15-4-5-16-45-24-29(26-10-12-27(13-11-26)47-36(39,40)41)28-21-25(9-14-33(28)45)22-43-17-19-44(20-18-43)23-30-31(37)7-6-8-32(30)38;32-28-4-3-5-29(33)27(28)20-39-16-14-38(15-17-39)19-22-6-11-30-25(18-22)26(21-40(30)13-2-1-12-37)23-7-9-24(10-8-23)41-31(34,35)36;1-24(2,3)34-23(32)29-12-4-5-13-30-15-21(20-14-17(16-31)6-11-22(20)30)18-7-9-19(10-8-18)33-25(26,27)28;12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15/h6-14,21,24H,4-5,15-20,22-23H2,1-3H3,(H,42,46);3-11,18,21H,1-2,12-17,19-20,37H2;6-11,14-16H,4-5,12-13H2,1-3H3,(H,29,32);1-3,14H,4-8H2
InChIKeyIRERRJKAONNGPW-UHFFFAOYSA-N
MW2032.83 g/mol
LogP25.43
Rot. Bonds31

About tert-butyl N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;tert-butyl N-[4-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;1-[(2,6-dichlorophenyl)methyl]piperazine;4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine

tert-butyl N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;tert-butyl N-[4-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;1-[(2,6-dichlorophenyl)methyl]piperazine;4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine (PubChem CID 158781979) has the molecular formula C103H115Cl6F9N12O8 and a molecular weight of 2032.83 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;tert-butyl N-[4-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;1-[(2,6-dichlorophenyl)methyl]piperazine;4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine.

Molecular Properties

Compound Nametert-butyl N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;tert-butyl N-[4-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;1-[(2,6-dichlorophenyl)methyl]piperazine;4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine
PubChem CID158781979
Molecular FormulaC103H115Cl6F9N12O8
Molecular Weight2032.83 g/mol
Exact Mass2028.69
IUPAC Nametert-butyl N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;tert-butyl N-[4-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;1-[(2,6-dichlorophenyl)methyl]piperazine;4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine
SMILESCC(C)(C)OC(=O)NCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(C=O)ccc21.CC(C)(C)OC(=O)NCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.Clc1cccc(Cl)c1CN1CCNCC1.NCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
InChIInChI=1S/C36H41Cl2F3N4O3.C31H33Cl2F3N4O.C25H27F3N2O4.C11H14Cl2N2/c1-35(2,3)48-34(46)42-15-4-5-16-45-24-29(26-10-12-27(13-11-26)47-36(39,40)41)28-21-25(9-14-33(28)45)22-43-17-19-44(20-18-43)23-30-31(37)7-6-8-32(30)38;32-28-4-3-5-29(33)27(28)20-39-16-14-38(15-17-39)19-22-6-11-30-25(18-22)26(21-40(30)13-2-1-12-37)23-7-9-24(10-8-23)41-31(34,35)36;1-24(2,3)34-23(32)29-12-4-5-13-30-15-21(20-14-17(16-31)6-11-22(20)30)18-7-9-19(10-8-18)33-25(26,27)28;12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15/h6-14,21,24H,4-5,15-20,22-23H2,1-3H3,(H,42,46);3-11,18,21H,1-2,12-17,19-20,37H2;6-11,14-16H,4-5,12-13H2,1-3H3,(H,29,32);1-3,14H,4-8H2
InChIKeyIRERRJKAONNGPW-UHFFFAOYSA-N
XLogP25.43
TPSA190.46 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002032.83
LogP ≤ 525.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;tert-butyl N-[4-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;1-[(2,6-dichlorophenyl)methyl]piperazine;4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine with MolForge

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Related Compounds

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
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
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
Tert-butyl 4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(methylamino)piperidine-1-carboxylate
CID 123339201
4-amino-N-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
CID 129185826
Tert-butyl 4-amino-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate
CID 129185938
2-tert-butyl-4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 129185988
tert-butyl N-[3-[5-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate
CID 129186155
4-[[2-(3-chlorophenyl)pyridin-3-yl]methylamino]-N-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
CID 129200818
5-[1-Amino-3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[2-(methanesulfonamidomethyl)-4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-2-[1-(3-aminopropyl)-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-3-fluorobenzamide
CID 129201541
tert-butyl 4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate
CID 129205030
Tert-butyl 4-amino-4-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate;ethane
CID 144970580

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;tert-butyl N-[4-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;1-[(2,6-dichlorophenyl)methyl]piperazine;4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine?
The IUPAC name of tert-butyl N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;tert-butyl N-[4-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;1-[(2,6-dichlorophenyl)methyl]piperazine;4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine (CID 158781979) is tert-butyl N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;tert-butyl N-[4-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;1-[(2,6-dichlorophenyl)methyl]piperazine;4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine.
What is the SMILES notation for tert-butyl N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;tert-butyl N-[4-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;1-[(2,6-dichlorophenyl)methyl]piperazine;4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine?
The canonical SMILES for tert-butyl N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;tert-butyl N-[4-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;1-[(2,6-dichlorophenyl)methyl]piperazine;4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine is CC(C)(C)OC(=O)NCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(C=O)ccc21.CC(C)(C)OC(=O)NCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.Clc1cccc(Cl)c1CN1CCNCC1.NCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.
What is the InChIKey of tert-butyl N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;tert-butyl N-[4-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;1-[(2,6-dichlorophenyl)methyl]piperazine;4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine?
The InChIKey is IRERRJKAONNGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41Cl2F3N4O3.C31H33Cl2F3N4O.C25H27F3N2O4.C11H14Cl2N2/c1-35(2,3)48-34(46)42-15-4-5-16-45-24-29(26-10-12-27(13-11-26)47-36(39,40)41)28-21-25(9-14-33(28)45)22-43-17-19-44(20-18-43)23-30-31(37)7-6-8-32(30)38;32-28-4-3-5-29(33)27(28)20-39-16-14-38(15-17-39)19-22-6-11-30-25(18-22)26(21-40(30)13-2-1-12-37)23-7-9-24(10-8-23)41-31(34,35)36;1-24(2,3)34-23(32)29-12-4-5-13-30-15-21(20-14-17(16-31)6-11-22(20)30)18-7-9-19(10-8-18)33-25(26,27)28;12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15/h6-14,21,24H,4-5,15-20,22-23H2,1-3H3,(H,42,46);3-11,18,21H,1-2,12-17,19-20,37H2;6-11,14-16H,4-5,12-13H2,1-3H3,(H,29,32);1-3,14H,4-8H2.
What are the key properties of tert-butyl N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;tert-butyl N-[4-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;1-[(2,6-dichlorophenyl)methyl]piperazine;4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine?
tert-butyl N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;tert-butyl N-[4-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;1-[(2,6-dichlorophenyl)methyl]piperazine;4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine has a molecular weight of 2032.83 g/mol, XLogP of 25.43, 31 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;tert-butyl N-[4-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]carbamate;1-[(2,6-dichlorophenyl)methyl]piperazine;4-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butan-1-amine is sourced from PubChem (CID 158781979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).