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

C45H49ClN4O7 — CID 67227766

IUPACtert-butyl 5-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]-3-(3-morpholin-4-yl-3-oxopropyl)indole-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc2c(c1)c(CCC(=O)N1CCOCC1)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C45H49ClN4O7/c1-45(2,3)57-44(53)50-30-33(11-18-42(51)49-23-25-55-26-24-49)39-28-36(15-17-40(39)50)56-41-27-35(14-16-38(41)43(52)54-4)48-21-19-47(20-22-48)29-32-7-5-6-8-37(32)31-9-12-34(46)13-10-31/h5-10,12-17,27-28,30H,11,18-26,29H2,1-4H3
InChIKeyACNLATXROSVWPN-UHFFFAOYSA-N
MW793.36 g/mol
LogP8.44
Rot. Bonds10

About 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

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 (PubChem CID 67227766) has the molecular formula C45H49ClN4O7 and a molecular weight of 793.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 5-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]-3-(3-morpholin-4-yl-3-oxopropyl)indole-1-carboxylate
PubChem CID67227766
Molecular FormulaC45H49ClN4O7
Molecular Weight793.36 g/mol
Exact Mass792.33
IUPAC Nametert-butyl 5-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]-3-(3-morpholin-4-yl-3-oxopropyl)indole-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc2c(c1)c(CCC(=O)N1CCOCC1)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C45H49ClN4O7/c1-45(2,3)57-44(53)50-30-33(11-18-42(51)49-23-25-55-26-24-49)39-28-36(15-17-40(39)50)56-41-27-35(14-16-38(41)43(52)54-4)48-21-19-47(20-22-48)29-32-7-5-6-8-37(32)31-9-12-34(46)13-10-31/h5-10,12-17,27-28,30H,11,18-26,29H2,1-4H3
InChIKeyACNLATXROSVWPN-UHFFFAOYSA-N
XLogP8.44
TPSA102.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.36
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate
CID 67227509
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[3-(methylamino)phenoxy]benzoate
CID 67227162
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
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[3-[2-(dimethylamino)-2-oxoethoxy]phenoxy]benzoate
CID 67227208
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-(1H-indol-6-yloxy)benzoic acid
CID 67227308
tert-butyl 4-[[4-(4-chlorophenyl)-3-[[1-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperidin-4-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 170584300
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide
CID 46831857

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc2c(c1)c(CCC(=O)N1CCOCC1)cn2C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is ACNLATXROSVWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49ClN4O7/c1-45(2,3)57-44(53)50-30-33(11-18-42(51)49-23-25-55-26-24-49)39-28-36(15-17-40(39)50)56-41-27-35(14-16-38(41)43(52)54-4)48-21-19-47(20-22-48)29-32-7-5-6-8-37(32)31-9-12-34(46)13-10-31/h5-10,12-17,27-28,30H,11,18-26,29H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 793.36 g/mol, XLogP of 8.44, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67227766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).