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

C39H41ClN4O5 — CID 67227438

IUPACmethyl 4-[4-[[2-(4-chlorophenyl)-6-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate
SMILESCOC(=O)c1ccc(N2CCN(Cc3c(OCCN4CCOCC4)cccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc2[nH]ccc12
InChIInChI=1S/C39H41ClN4O5/c1-46-39(45)33-13-12-30(26-38(33)49-37-7-3-5-35-32(37)14-15-41-35)44-18-16-43(17-19-44)27-34-31(28-8-10-29(40)11-9-28)4-2-6-36(34)48-25-22-42-20-23-47-24-21-42/h2-15,26,41H,16-25,27H2,1H3
InChIKeyZGTJOGBLNVJTAU-UHFFFAOYSA-N
MW681.23 g/mol
LogP7.10
Rot. Bonds11

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

methyl 4-[4-[[2-(4-chlorophenyl)-6-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate (PubChem CID 67227438) has the molecular formula C39H41ClN4O5 and a molecular weight of 681.23 g/mol. Its IUPAC name is methyl 4-[4-[[2-(4-chlorophenyl)-6-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[2-(4-chlorophenyl)-6-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate
PubChem CID67227438
Molecular FormulaC39H41ClN4O5
Molecular Weight681.23 g/mol
Exact Mass680.28
IUPAC Namemethyl 4-[4-[[2-(4-chlorophenyl)-6-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate
SMILESCOC(=O)c1ccc(N2CCN(Cc3c(OCCN4CCOCC4)cccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc2[nH]ccc12
InChIInChI=1S/C39H41ClN4O5/c1-46-39(45)33-13-12-30(26-38(33)49-37-7-3-5-35-32(37)14-15-41-35)44-18-16-43(17-19-44)27-34-31(28-8-10-29(40)11-9-28)4-2-6-36(34)48-25-22-42-20-23-47-24-21-42/h2-15,26,41H,16-25,27H2,1H3
InChIKeyZGTJOGBLNVJTAU-UHFFFAOYSA-N
XLogP7.10
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.23
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-chlorophenyl)-5-[[4-[3-(1H-indol-4-yloxy)-4-methoxycarbonylphenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67226473
ethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate
CID 67227283
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate
CID 67227051
methyl 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate
CID 67227610
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-(hydroxyamino)-4-[2-(oxan-4-yl)ethoxy]phenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
CID 131975959
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide
CID 67225911
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]-2-(1H-indol-4-yloxy)-N-[[6-(oxan-4-ylmethylamino)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfinyl]benzamide
CID 67227367
methyl 2-[2-chloro-3-(methoxymethoxy)phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 67226669
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylphenyl]sulfonylbenzamide
CID 131976081
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid
CID 67227308

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[2-(4-chlorophenyl)-6-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate?
The IUPAC name of methyl 4-[4-[[2-(4-chlorophenyl)-6-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate (CID 67227438) is methyl 4-[4-[[2-(4-chlorophenyl)-6-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate.
What is the SMILES notation for methyl 4-[4-[[2-(4-chlorophenyl)-6-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate?
The canonical SMILES for methyl 4-[4-[[2-(4-chlorophenyl)-6-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate is COC(=O)c1ccc(N2CCN(Cc3c(OCCN4CCOCC4)cccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc2[nH]ccc12.
What is the InChIKey of methyl 4-[4-[[2-(4-chlorophenyl)-6-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate?
The InChIKey is ZGTJOGBLNVJTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClN4O5/c1-46-39(45)33-13-12-30(26-38(33)49-37-7-3-5-35-32(37)14-15-41-35)44-18-16-43(17-19-44)27-34-31(28-8-10-29(40)11-9-28)4-2-6-36(34)48-25-22-42-20-23-47-24-21-42/h2-15,26,41H,16-25,27H2,1H3.
What are the key properties of methyl 4-[4-[[2-(4-chlorophenyl)-6-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate?
methyl 4-[4-[[2-(4-chlorophenyl)-6-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate has a molecular weight of 681.23 g/mol, XLogP of 7.10, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[2-(4-chlorophenyl)-6-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate is sourced from PubChem (CID 67227438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).