N-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-(2-chlorophenyl)-N-methylbutan-1-amine;tert-butyl N-[3-[5-[[4-(2-chlorophenyl)butyl-methylamino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate

C65H74Cl2F6N6O4 — CID 158127209

IUPACN-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-(2-chlorophenyl)-N-methylbutan-1-amine;tert-butyl N-[3-[5-[[4-(2-chlorophenyl)butyl-methylamino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate
SMILESCN(CCCCc1ccccc1Cl)Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCN.CN(CCCCc1ccccc1Cl)Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C35H41ClF3N3O3.C30H33ClF3N3O/c1-34(2,3)45-33(43)40-19-9-21-42-24-30(26-14-16-28(17-15-26)44-35(37,38)39)29-22-25(13-18-32(29)42)23-41(4)20-8-7-11-27-10-5-6-12-31(27)36;1-36(17-5-4-8-24-7-2-3-9-28(24)31)20-22-10-15-29-26(19-22)27(21-37(29)18-6-16-35)23-11-13-25(14-12-23)38-30(32,33)34/h5-6,10,12-18,22,24H,7-9,11,19-21,23H2,1-4H3,(H,40,43);2-3,7,9-15,19,21H,4-6,8,16-18,20,35H2,1H3
InChIKeyFSIGFCKIBYTHND-UHFFFAOYSA-N
MW1188.24 g/mol
LogP16.89
Rot. Bonds25

About N-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-(2-chlorophenyl)-N-methylbutan-1-amine;tert-butyl N-[3-[5-[[4-(2-chlorophenyl)butyl-methylamino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate

N-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-(2-chlorophenyl)-N-methylbutan-1-amine;tert-butyl N-[3-[5-[[4-(2-chlorophenyl)butyl-methylamino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate (PubChem CID 158127209) has the molecular formula C65H74Cl2F6N6O4 and a molecular weight of 1188.24 g/mol. Its IUPAC name is N-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-(2-chlorophenyl)-N-methylbutan-1-amine;tert-butyl N-[3-[5-[[4-(2-chlorophenyl)butyl-methylamino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate.

Molecular Properties

Compound NameN-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-(2-chlorophenyl)-N-methylbutan-1-amine;tert-butyl N-[3-[5-[[4-(2-chlorophenyl)butyl-methylamino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate
PubChem CID158127209
Molecular FormulaC65H74Cl2F6N6O4
Molecular Weight1188.24 g/mol
Exact Mass1186.51
IUPAC NameN-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-(2-chlorophenyl)-N-methylbutan-1-amine;tert-butyl N-[3-[5-[[4-(2-chlorophenyl)butyl-methylamino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate
SMILESCN(CCCCc1ccccc1Cl)Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCN.CN(CCCCc1ccccc1Cl)Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C35H41ClF3N3O3.C30H33ClF3N3O/c1-34(2,3)45-33(43)40-19-9-21-42-24-30(26-14-16-28(17-15-26)44-35(37,38)39)29-22-25(13-18-32(29)42)23-41(4)20-8-7-11-27-10-5-6-12-31(27)36;1-36(17-5-4-8-24-7-2-3-9-28(24)31)20-22-10-15-29-26(19-22)27(21-37(29)18-6-16-35)23-11-13-25(14-12-23)38-30(32,33)34/h5-6,10,12-18,22,24H,7-9,11,19-21,23H2,1-4H3,(H,40,43);2-3,7,9-15,19,21H,4-6,8,16-18,20,35H2,1H3
InChIKeyFSIGFCKIBYTHND-UHFFFAOYSA-N
XLogP16.89
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001188.24
LogP ≤ 516.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-(2-chlorophenyl)-N-methylbutan-1-amine;tert-butyl N-[3-[5-[[4-(2-chlorophenyl)butyl-methylamino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate with MolForge

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Related Compounds

Pan-RAS-IN-1
CID 102004330
3-[5-[[4-[(2,6-Dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 118541044
3-[5-[[4-[(2,6-Dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamic acid
CID 118541055
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
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
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 N-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-(2-chlorophenyl)-N-methylbutan-1-amine;tert-butyl N-[3-[5-[[4-(2-chlorophenyl)butyl-methylamino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate?
The IUPAC name of N-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-(2-chlorophenyl)-N-methylbutan-1-amine;tert-butyl N-[3-[5-[[4-(2-chlorophenyl)butyl-methylamino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate (CID 158127209) is N-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-(2-chlorophenyl)-N-methylbutan-1-amine;tert-butyl N-[3-[5-[[4-(2-chlorophenyl)butyl-methylamino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate.
What is the SMILES notation for N-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-(2-chlorophenyl)-N-methylbutan-1-amine;tert-butyl N-[3-[5-[[4-(2-chlorophenyl)butyl-methylamino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate?
The canonical SMILES for N-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-(2-chlorophenyl)-N-methylbutan-1-amine;tert-butyl N-[3-[5-[[4-(2-chlorophenyl)butyl-methylamino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate is CN(CCCCc1ccccc1Cl)Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCN.CN(CCCCc1ccccc1Cl)Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)OC(C)(C)C.
What is the InChIKey of N-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-(2-chlorophenyl)-N-methylbutan-1-amine;tert-butyl N-[3-[5-[[4-(2-chlorophenyl)butyl-methylamino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate?
The InChIKey is FSIGFCKIBYTHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClF3N3O3.C30H33ClF3N3O/c1-34(2,3)45-33(43)40-19-9-21-42-24-30(26-14-16-28(17-15-26)44-35(37,38)39)29-22-25(13-18-32(29)42)23-41(4)20-8-7-11-27-10-5-6-12-31(27)36;1-36(17-5-4-8-24-7-2-3-9-28(24)31)20-22-10-15-29-26(19-22)27(21-37(29)18-6-16-35)23-11-13-25(14-12-23)38-30(32,33)34/h5-6,10,12-18,22,24H,7-9,11,19-21,23H2,1-4H3,(H,40,43);2-3,7,9-15,19,21H,4-6,8,16-18,20,35H2,1H3.
What are the key properties of N-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-(2-chlorophenyl)-N-methylbutan-1-amine;tert-butyl N-[3-[5-[[4-(2-chlorophenyl)butyl-methylamino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate?
N-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-(2-chlorophenyl)-N-methylbutan-1-amine;tert-butyl N-[3-[5-[[4-(2-chlorophenyl)butyl-methylamino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate has a molecular weight of 1188.24 g/mol, XLogP of 16.89, 25 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-4-(2-chlorophenyl)-N-methylbutan-1-amine;tert-butyl N-[3-[5-[[4-(2-chlorophenyl)butyl-methylamino]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate is sourced from PubChem (CID 158127209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).