tert-butyl 7-[5-[[4-[4-(dimethylaminosulfanyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-[2-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate

C71H90N10O10S — CID 166155314

IUPACtert-butyl 7-[5-[[4-[4-(dimethylaminosulfanyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-[2-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
SMILESCNC(=O)C(CCC=O)C1C(=O)c2cccc(NCCOCCOCCN3CCN(CCn4c(C(=O)OC(C)(C)C)c(CCCOc5cccc6ccccc56)c5cccc(-c6c(C)nn(C)c6COc6ccc(N7CCN(SN(C)C)CC7)cc6)c54)CC3)c2C1=O
InChIInChI=1S/C71H90N10O10S/c1-49-62(60(76(8)74-49)48-90-52-28-26-51(27-29-52)79-36-38-80(39-37-79)92-75(6)7)56-20-12-19-54-55(23-15-43-89-61-25-11-17-50-16-9-10-18-53(50)61)66(70(86)91-71(2,3)4)81(65(54)56)40-35-77-31-33-78(34-32-77)41-45-88-47-46-87-44-30-73-59-24-13-21-57-63(59)68(84)64(67(57)83)58(22-14-42-82)69(85)72-5/h9-13,16-21,24-29,42,58,64,73H,14-15,22-23,30-41,43-48H2,1-8H3,(H,72,85)
InChIKeyXGDXSUXCSZJLNO-UHFFFAOYSA-N
MW1275.63 g/mol
LogP9.40
Rot. Bonds31

About tert-butyl 7-[5-[[4-[4-(dimethylaminosulfanyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-[2-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate

tert-butyl 7-[5-[[4-[4-(dimethylaminosulfanyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-[2-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate (PubChem CID 166155314) has the molecular formula C71H90N10O10S and a molecular weight of 1275.63 g/mol. Its IUPAC name is tert-butyl 7-[5-[[4-[4-(dimethylaminosulfanyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-[2-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[5-[[4-[4-(dimethylaminosulfanyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-[2-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
PubChem CID166155314
Molecular FormulaC71H90N10O10S
Molecular Weight1275.63 g/mol
Exact Mass1274.66
IUPAC Nametert-butyl 7-[5-[[4-[4-(dimethylaminosulfanyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-[2-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
SMILESCNC(=O)C(CCC=O)C1C(=O)c2cccc(NCCOCCOCCN3CCN(CCn4c(C(=O)OC(C)(C)C)c(CCCOc5cccc6ccccc56)c5cccc(-c6c(C)nn(C)c6COc6ccc(N7CCN(SN(C)C)CC7)cc6)c54)CC3)c2C1=O
InChIInChI=1S/C71H90N10O10S/c1-49-62(60(76(8)74-49)48-90-52-28-26-51(27-29-52)79-36-38-80(39-37-79)92-75(6)7)56-20-12-19-54-55(23-15-43-89-61-25-11-17-50-16-9-10-18-53(50)61)66(70(86)91-71(2,3)4)81(65(54)56)40-35-77-31-33-78(34-32-77)41-45-88-47-46-87-44-30-73-59-24-13-21-57-63(59)68(84)64(67(57)83)58(22-14-42-82)69(85)72-5/h9-13,16-21,24-29,42,58,64,73H,14-15,22-23,30-41,43-48H2,1-8H3,(H,72,85)
InChIKeyXGDXSUXCSZJLNO-UHFFFAOYSA-N
XLogP9.40
TPSA194.51 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.63
LogP ≤ 59.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 7-[5-[[4-[4-(dimethylaminosulfanyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-[2-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5-[[4-[4-(dimethylaminosulfanyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-[2-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?
The IUPAC name of tert-butyl 7-[5-[[4-[4-(dimethylaminosulfanyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-[2-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate (CID 166155314) is tert-butyl 7-[5-[[4-[4-(dimethylaminosulfanyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-[2-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[5-[[4-[4-(dimethylaminosulfanyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-[2-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?
The canonical SMILES for tert-butyl 7-[5-[[4-[4-(dimethylaminosulfanyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-[2-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate is CNC(=O)C(CCC=O)C1C(=O)c2cccc(NCCOCCOCCN3CCN(CCn4c(C(=O)OC(C)(C)C)c(CCCOc5cccc6ccccc56)c5cccc(-c6c(C)nn(C)c6COc6ccc(N7CCN(SN(C)C)CC7)cc6)c54)CC3)c2C1=O.
What is the InChIKey of tert-butyl 7-[5-[[4-[4-(dimethylaminosulfanyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-[2-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?
The InChIKey is XGDXSUXCSZJLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H90N10O10S/c1-49-62(60(76(8)74-49)48-90-52-28-26-51(27-29-52)79-36-38-80(39-37-79)92-75(6)7)56-20-12-19-54-55(23-15-43-89-61-25-11-17-50-16-9-10-18-53(50)61)66(70(86)91-71(2,3)4)81(65(54)56)40-35-77-31-33-78(34-32-77)41-45-88-47-46-87-44-30-73-59-24-13-21-57-63(59)68(84)64(67(57)83)58(22-14-42-82)69(85)72-5/h9-13,16-21,24-29,42,58,64,73H,14-15,22-23,30-41,43-48H2,1-8H3,(H,72,85).
What are the key properties of tert-butyl 7-[5-[[4-[4-(dimethylaminosulfanyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-[2-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?
tert-butyl 7-[5-[[4-[4-(dimethylaminosulfanyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-[2-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate has a molecular weight of 1275.63 g/mol, XLogP of 9.40, 31 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[5-[[4-[4-(dimethylaminosulfanyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-[2-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate is sourced from PubChem (CID 166155314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).