4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid

C32H28ClN3O3 — CID 67227308

IUPAC4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid
SMILESO=C(O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc2cc[nH]c2c1
InChIInChI=1S/C32H28ClN3O3/c33-25-8-5-22(6-9-25)28-4-2-1-3-24(28)21-35-15-17-36(18-16-35)26-10-12-29(32(37)38)31(19-26)39-27-11-7-23-13-14-34-30(23)20-27/h1-14,19-20,34H,15-18,21H2,(H,37,38)
InChIKeyCOQYQSTVXUSMAN-UHFFFAOYSA-N
MW538.05 g/mol
LogP7.30
Rot. Bonds7

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid (PubChem CID 67227308) has the molecular formula C32H28ClN3O3 and a molecular weight of 538.05 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid
PubChem CID67227308
Molecular FormulaC32H28ClN3O3
Molecular Weight538.05 g/mol
Exact Mass537.18
IUPAC Name4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid
SMILESO=C(O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc2cc[nH]c2c1
InChIInChI=1S/C32H28ClN3O3/c33-25-8-5-22(6-9-25)28-4-2-1-3-24(28)21-35-15-17-36(18-16-35)26-10-12-29(32(37)38)31(19-26)39-27-11-7-23-13-14-34-30(23)20-27/h1-14,19-20,34H,15-18,21H2,(H,37,38)
InChIKeyCOQYQSTVXUSMAN-UHFFFAOYSA-N
XLogP7.30
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.05
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate
CID 67227051
4-[4-[[4-tert-butyl-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid
CID 67226558
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
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[3-(methylamino)phenoxy]benzoate
CID 67227162
2-(3-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]benzoic acid
CID 67226346
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid
CID 67126461
methyl 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate
CID 67227610
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate
CID 67227509
tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
CID 67227039
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[3-[2-(dimethylamino)-2-oxoethoxy]phenoxy]benzoate
CID 67227208
tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
CID 67228086
1-(4-chlorophenyl)-4-[(2-phenylphenyl)methyl]piperazine
CID 71602582

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid (CID 67227308) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid is O=C(O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc2cc[nH]c2c1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid?
The InChIKey is COQYQSTVXUSMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O3/c33-25-8-5-22(6-9-25)28-4-2-1-3-24(28)21-35-15-17-36(18-16-35)26-10-12-29(32(37)38)31(19-26)39-27-11-7-23-13-14-34-30(23)20-27/h1-14,19-20,34H,15-18,21H2,(H,37,38).
What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid?
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid has a molecular weight of 538.05 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid is sourced from PubChem (CID 67227308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).