4-[4-[[4-tert-butyl-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid

C36H36ClN3O3 — CID 67226558

IUPAC4-[4-[[4-tert-butyl-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid
SMILESCC(C)(C)c1ccc(CN2CCN(c3ccc(C(=O)O)c(Oc4ccc5[nH]ccc5c4)c3)CC2)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C36H36ClN3O3/c1-36(2,3)27-7-4-26(32(21-27)24-5-8-28(37)9-6-24)23-39-16-18-40(19-17-39)29-10-12-31(35(41)42)34(22-29)43-30-11-13-33-25(20-30)14-15-38-33/h4-15,20-22,38H,16-19,23H2,1-3H3,(H,41,42)
InChIKeySBIZBKDOGXQXSF-UHFFFAOYSA-N
MW594.16 g/mol
LogP8.60
Rot. Bonds7

About 4-[4-[[4-tert-butyl-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid

4-[4-[[4-tert-butyl-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid (PubChem CID 67226558) has the molecular formula C36H36ClN3O3 and a molecular weight of 594.16 g/mol. Its IUPAC name is 4-[4-[[4-tert-butyl-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid.

Molecular Properties

Compound Name4-[4-[[4-tert-butyl-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid
PubChem CID67226558
Molecular FormulaC36H36ClN3O3
Molecular Weight594.16 g/mol
Exact Mass593.24
IUPAC Name4-[4-[[4-tert-butyl-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid
SMILESCC(C)(C)c1ccc(CN2CCN(c3ccc(C(=O)O)c(Oc4ccc5[nH]ccc5c4)c3)CC2)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C36H36ClN3O3/c1-36(2,3)27-7-4-26(32(21-27)24-5-8-28(37)9-6-24)23-39-16-18-40(19-17-39)29-10-12-31(35(41)42)34(22-29)43-30-11-13-33-25(20-30)14-15-38-33/h4-15,20-22,38H,16-19,23H2,1-3H3,(H,41,42)
InChIKeySBIZBKDOGXQXSF-UHFFFAOYSA-N
XLogP8.60
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.16
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid
CID 67227308
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid
CID 67126461
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate
CID 67227051
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid
CID 67226008
2-(3-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]benzoic acid
CID 67226346
tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
CID 67227039
tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
CID 67228086
N-(4-chloro-3-nitrophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide
CID 67228354
N-(4-amino-3-methylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide
CID 131976074
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[3-(methylamino)phenoxy]benzoate
CID 67227162
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)benzoic acid
CID 67227152
ethyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoate
CID 67226477

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-tert-butyl-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid?
The IUPAC name of 4-[4-[[4-tert-butyl-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid (CID 67226558) is 4-[4-[[4-tert-butyl-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid.
What is the SMILES notation for 4-[4-[[4-tert-butyl-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid?
The canonical SMILES for 4-[4-[[4-tert-butyl-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid is CC(C)(C)c1ccc(CN2CCN(c3ccc(C(=O)O)c(Oc4ccc5[nH]ccc5c4)c3)CC2)c(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[4-[[4-tert-butyl-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid?
The InChIKey is SBIZBKDOGXQXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN3O3/c1-36(2,3)27-7-4-26(32(21-27)24-5-8-28(37)9-6-24)23-39-16-18-40(19-17-39)29-10-12-31(35(41)42)34(22-29)43-30-11-13-33-25(20-30)14-15-38-33/h4-15,20-22,38H,16-19,23H2,1-3H3,(H,41,42).
What are the key properties of 4-[4-[[4-tert-butyl-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid?
4-[4-[[4-tert-butyl-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid has a molecular weight of 594.16 g/mol, XLogP of 8.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-tert-butyl-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid is sourced from PubChem (CID 67226558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).