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

C33H30ClN3O3 — CID 67227051

IUPACmethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate
SMILESCOC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc2cc[nH]c2c1
InChIInChI=1S/C33H30ClN3O3/c1-39-33(38)30-13-11-27(20-32(30)40-28-12-8-24-14-15-35-31(24)21-28)37-18-16-36(17-19-37)22-25-4-2-3-5-29(25)23-6-9-26(34)10-7-23/h2-15,20-21,35H,16-19,22H2,1H3
InChIKeyRFUPXFOLPGCLOK-UHFFFAOYSA-N
MW552.07 g/mol
LogP7.39
Rot. Bonds7

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

methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate (PubChem CID 67227051) has the molecular formula C33H30ClN3O3 and a molecular weight of 552.07 g/mol. Its IUPAC name is methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate
PubChem CID67227051
Molecular FormulaC33H30ClN3O3
Molecular Weight552.07 g/mol
Exact Mass551.20
IUPAC Namemethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate
SMILESCOC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc2cc[nH]c2c1
InChIInChI=1S/C33H30ClN3O3/c1-39-33(38)30-13-11-27(20-32(30)40-28-12-8-24-14-15-35-31(24)21-28)37-18-16-36(17-19-37)22-25-4-2-3-5-29(25)23-6-9-26(34)10-7-23/h2-15,20-21,35H,16-19,22H2,1H3
InChIKeyRFUPXFOLPGCLOK-UHFFFAOYSA-N
XLogP7.39
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.07
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[3-(methylamino)phenoxy]benzoate
CID 67227162
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
4-[4-[[4-tert-butyl-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid
CID 67226558
methyl 2-(benzylamino)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate
CID 67144773
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 2-[4-[4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)propoxy]phenyl]methyl]piperazin-1-yl]phenoxy]benzoate
CID 174643206
tert-butyl 5-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]-3-(3-morpholin-4-yl-3-oxopropyl)indole-1-carboxylate
CID 67227766

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate?
The IUPAC name of methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate (CID 67227051) is methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate.
What is the SMILES notation for methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate?
The canonical SMILES for methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate is COC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc2cc[nH]c2c1.
What is the InChIKey of methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate?
The InChIKey is RFUPXFOLPGCLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN3O3/c1-39-33(38)30-13-11-27(20-32(30)40-28-12-8-24-14-15-35-31(24)21-28)37-18-16-36(17-19-37)22-25-4-2-3-5-29(25)23-6-9-26(34)10-7-23/h2-15,20-21,35H,16-19,22H2,1H3.
What are the key properties of methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate?
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate has a molecular weight of 552.07 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate is sourced from PubChem (CID 67227051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).