tert-butyl 7-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate

C45H63N5O4Si — CID 174027816

IUPACtert-butyl 7-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
SMILESCc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)OC(C)(C)C)n(CCN4CCN(C)CC4)c23)c(CO[Si](C)(C)C(C)(C)C)nn1C
InChIInChI=1S/C45H63N5O4Si/c1-32-40(38(46-48(32)9)31-53-55(10,11)45(5,6)7)37-21-15-20-35-36(22-16-30-52-39-23-14-18-33-17-12-13-19-34(33)39)42(43(51)54-44(2,3)4)50(41(35)37)29-28-49-26-24-47(8)25-27-49/h12-15,17-21,23H,16,22,24-31H2,1-11H3
InChIKeyLKKMGDBWTQKRFU-UHFFFAOYSA-N
MW766.12 g/mol
LogP9.24
Rot. Bonds13

About tert-butyl 7-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate

tert-butyl 7-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate (PubChem CID 174027816) has the molecular formula C45H63N5O4Si and a molecular weight of 766.12 g/mol. Its IUPAC name is tert-butyl 7-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
PubChem CID174027816
Molecular FormulaC45H63N5O4Si
Molecular Weight766.12 g/mol
Exact Mass765.46
IUPAC Nametert-butyl 7-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
SMILESCc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)OC(C)(C)C)n(CCN4CCN(C)CC4)c23)c(CO[Si](C)(C)C(C)(C)C)nn1C
InChIInChI=1S/C45H63N5O4Si/c1-32-40(38(46-48(32)9)31-53-55(10,11)45(5,6)7)37-21-15-20-35-36(22-16-30-52-39-23-14-18-33-17-12-13-19-34(33)39)42(43(51)54-44(2,3)4)50(41(35)37)29-28-49-26-24-47(8)25-27-49/h12-15,17-21,23H,16,22,24-31H2,1-11H3
InChIKeyLKKMGDBWTQKRFU-UHFFFAOYSA-N
XLogP9.24
TPSA73.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.12
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 7-[3-[(4-bromo-3-formylphenoxy)methyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 166155261
CID 166152350
CID 166152350
tert-butyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(6-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-2-carboxylate
CID 166152014
ethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[4-[methyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 167040419
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
CID 167247619
7-[5-(bromomethyl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 175174196
tert-butyl 1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-6-chloro-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;tert-butyl nitrite;ethane
CID 166155187
tert-butyl 6-methyl-1-[2-[4-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane
CID 166155155
tert-butyl 6-chloro-1-[2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166152628
ethyl 1-[[2-(aminomethyl)phenyl]methyl]-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;hydrochloride
CID 162460491
ethyl 7-[3-(bromomethyl)-5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;methane
CID 167669183
(1-cyclopropyl-2-methylpropan-2-yl) 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166152064

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?
The IUPAC name of tert-butyl 7-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate (CID 174027816) is tert-butyl 7-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?
The canonical SMILES for tert-butyl 7-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate is Cc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)OC(C)(C)C)n(CCN4CCN(C)CC4)c23)c(CO[Si](C)(C)C(C)(C)C)nn1C.
What is the InChIKey of tert-butyl 7-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?
The InChIKey is LKKMGDBWTQKRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N5O4Si/c1-32-40(38(46-48(32)9)31-53-55(10,11)45(5,6)7)37-21-15-20-35-36(22-16-30-52-39-23-14-18-33-17-12-13-19-34(33)39)42(43(51)54-44(2,3)4)50(41(35)37)29-28-49-26-24-47(8)25-27-49/h12-15,17-21,23H,16,22,24-31H2,1-11H3.
What are the key properties of tert-butyl 7-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?
tert-butyl 7-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate has a molecular weight of 766.12 g/mol, XLogP of 9.24, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate is sourced from PubChem (CID 174027816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).