tert-butyl 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate

C41H52ClFN6O4 — CID 118550346

IUPACtert-butyl 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)(C(=O)NCCCn2cc(-c3cccc(F)c3)c3c(CN4CCN(CCOc5ccc(Cl)cc5)CC4)cccc32)CC1
InChIInChI=1S/C41H52ClFN6O4/c1-40(2,3)53-39(51)48-19-15-41(44,16-20-48)38(50)45-17-6-18-49-29-35(30-7-4-9-33(43)27-30)37-31(8-5-10-36(37)49)28-47-23-21-46(22-24-47)25-26-52-34-13-11-32(42)12-14-34/h4-5,7-14,27,29H,6,15-26,28,44H2,1-3H3,(H,45,50)
InChIKeyZYNXPSMJDSOERB-UHFFFAOYSA-N
MW747.36 g/mol
LogP6.53
Rot. Bonds12

About tert-butyl 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate (PubChem CID 118550346) has the molecular formula C41H52ClFN6O4 and a molecular weight of 747.36 g/mol. Its IUPAC name is tert-butyl 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate
PubChem CID118550346
Molecular FormulaC41H52ClFN6O4
Molecular Weight747.36 g/mol
Exact Mass746.37
IUPAC Nametert-butyl 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)(C(=O)NCCCn2cc(-c3cccc(F)c3)c3c(CN4CCN(CCOc5ccc(Cl)cc5)CC4)cccc32)CC1
InChIInChI=1S/C41H52ClFN6O4/c1-40(2,3)53-39(51)48-19-15-41(44,16-20-48)38(50)45-17-6-18-49-29-35(30-7-4-9-33(43)27-30)37-31(8-5-10-36(37)49)28-47-23-21-46(22-24-47)25-26-52-34-13-11-32(42)12-14-34/h4-5,7-14,27,29H,6,15-26,28,44H2,1-3H3,(H,45,50)
InChIKeyZYNXPSMJDSOERB-UHFFFAOYSA-N
XLogP6.53
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.36
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate (CID 118550346) is tert-butyl 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N)(C(=O)NCCCn2cc(-c3cccc(F)c3)c3c(CN4CCN(CCOc5ccc(Cl)cc5)CC4)cccc32)CC1.
What is the InChIKey of tert-butyl 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is ZYNXPSMJDSOERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52ClFN6O4/c1-40(2,3)53-39(51)48-19-15-41(44,16-20-48)38(50)45-17-6-18-49-29-35(30-7-4-9-33(43)27-30)37-31(8-5-10-36(37)49)28-47-23-21-46(22-24-47)25-26-52-34-13-11-32(42)12-14-34/h4-5,7-14,27,29H,6,15-26,28,44H2,1-3H3,(H,45,50).
What are the key properties of tert-butyl 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 747.36 g/mol, XLogP of 6.53, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 118550346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).