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

C39H45F2N5O4 — CID 166152014

IUPACtert-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
SMILESCc1nn2c(c1-c1c(F)ccc3c(CCCOc4cccc5cc(F)ccc45)c(C(=O)OC(C)(C)C)n(CCN4CCN(C)CC4)c13)OCC2
InChIInChI=1S/C39H45F2N5O4/c1-25-33(37-46(42-25)21-23-49-37)34-31(41)14-13-30-29(9-7-22-48-32-10-6-8-26-24-27(40)11-12-28(26)32)36(38(47)50-39(2,3)4)45(35(30)34)20-19-44-17-15-43(5)16-18-44/h6,8,10-14,24H,7,9,15-23H2,1-5H3
InChIKeyZDVHEYSBAQBHIA-UHFFFAOYSA-N
MW685.82 g/mol
LogP6.85
Rot. Bonds10

About 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

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 (PubChem CID 166152014) has the molecular formula C39H45F2N5O4 and a molecular weight of 685.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166152014
Molecular FormulaC39H45F2N5O4
Molecular Weight685.82 g/mol
Exact Mass685.34
IUPAC Nametert-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
SMILESCc1nn2c(c1-c1c(F)ccc3c(CCCOc4cccc5cc(F)ccc45)c(C(=O)OC(C)(C)C)n(CCN4CCN(C)CC4)c13)OCC2
InChIInChI=1S/C39H45F2N5O4/c1-25-33(37-46(42-25)21-23-49-37)34-31(41)14-13-30-29(9-7-22-48-32-10-6-8-26-24-27(40)11-12-28(26)32)36(38(47)50-39(2,3)4)45(35(30)34)20-19-44-17-15-43(5)16-18-44/h6,8,10-14,24H,7,9,15-23H2,1-5H3
InChIKeyZDVHEYSBAQBHIA-UHFFFAOYSA-N
XLogP6.85
TPSA73.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.82
LogP ≤ 56.85
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'}

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Related Compounds

tert-butyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-1-(2-piperazin-1-ylethyl)indole-2-carboxylate
CID 166151804
tert-butyl 6-chloro-7-ethyl-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate
CID 167232656
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 171108091
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
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166152010
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166151978
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
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166152316
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane
CID 166152225
6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
CID 166152340
tert-butyl 6-chloro-1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-7-carbonyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166151764
tert-butyl 6-chloro-1-[2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166152338

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn2c(c1-c1c(F)ccc3c(CCCOc4cccc5cc(F)ccc45)c(C(=O)OC(C)(C)C)n(CCN4CCN(C)CC4)c13)OCC2.
What is the InChIKey of 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?
The InChIKey is ZDVHEYSBAQBHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F2N5O4/c1-25-33(37-46(42-25)21-23-49-37)34-31(41)14-13-30-29(9-7-22-48-32-10-6-8-26-24-27(40)11-12-28(26)32)36(38(47)50-39(2,3)4)45(35(30)34)20-19-44-17-15-43(5)16-18-44/h6,8,10-14,24H,7,9,15-23H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 685.82 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166152014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).