ethyl 7-[4-[4-[3-[[2-ethoxycarbonyl-3-(3-formylphenyl)indol-1-yl]methyl]phenoxy]-2-methylbutan-2-yl]phenyl]-5-[[3-[2-[[2-ethoxycarbonyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]cyclopropyl]-5-methoxyphenyl]methyl]-[1,3]dioxolo[4,5-f]indole-6-carboxylate

C79H72F3N3O11 — CID 162578328

IUPACethyl 7-[4-[4-[3-[[2-ethoxycarbonyl-3-(3-formylphenyl)indol-1-yl]methyl]phenoxy]-2-methylbutan-2-yl]phenyl]-5-[[3-[2-[[2-ethoxycarbonyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]cyclopropyl]-5-methoxyphenyl]methyl]-[1,3]dioxolo[4,5-f]indole-6-carboxylate
SMILESCCOC(=O)c1c(CC2CC2c2cc(Cn3c(C(=O)OCC)c(-c4ccc(C(C)(C)CCOc5cccc(Cn6c(C(=O)OCC)c(-c7cccc(C=O)c7)c7ccccc76)c5)cc4)c4cc5c(cc43)OCO5)cc(OC)c2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C79H72F3N3O11/c1-7-91-75(87)72-63(60-23-10-12-25-65(60)83(72)43-48-17-15-21-57(35-48)79(80,81)82)40-55-39-62(55)54-34-51(37-59(38-54)90-6)45-85-67-42-69-68(95-47-96-69)41-64(67)70(73(85)76(88)92-8-2)52-27-29-56(30-28-52)78(4,5)31-32-94-58-22-16-18-49(36-58)44-84-66-26-13-11-24-61(66)71(74(84)77(89)93-9-3)53-20-14-19-50(33-53)46-86/h10-30,33-38,41-42,46,55,62H,7-9,31-32,39-40,43-45,47H2,1-6H3
InChIKeyMNIIOOCHIKKOGA-UHFFFAOYSA-N
MW1296.45 g/mol
LogP17.22
Rot. Bonds24

About ethyl 7-[4-[4-[3-[[2-ethoxycarbonyl-3-(3-formylphenyl)indol-1-yl]methyl]phenoxy]-2-methylbutan-2-yl]phenyl]-5-[[3-[2-[[2-ethoxycarbonyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]cyclopropyl]-5-methoxyphenyl]methyl]-[1,3]dioxolo[4,5-f]indole-6-carboxylate

ethyl 7-[4-[4-[3-[[2-ethoxycarbonyl-3-(3-formylphenyl)indol-1-yl]methyl]phenoxy]-2-methylbutan-2-yl]phenyl]-5-[[3-[2-[[2-ethoxycarbonyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]cyclopropyl]-5-methoxyphenyl]methyl]-[1,3]dioxolo[4,5-f]indole-6-carboxylate (PubChem CID 162578328) has the molecular formula C79H72F3N3O11 and a molecular weight of 1296.45 g/mol. Its IUPAC name is ethyl 7-[4-[4-[3-[[2-ethoxycarbonyl-3-(3-formylphenyl)indol-1-yl]methyl]phenoxy]-2-methylbutan-2-yl]phenyl]-5-[[3-[2-[[2-ethoxycarbonyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]cyclopropyl]-5-methoxyphenyl]methyl]-[1,3]dioxolo[4,5-f]indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-[4-[3-[[2-ethoxycarbonyl-3-(3-formylphenyl)indol-1-yl]methyl]phenoxy]-2-methylbutan-2-yl]phenyl]-5-[[3-[2-[[2-ethoxycarbonyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]cyclopropyl]-5-methoxyphenyl]methyl]-[1,3]dioxolo[4,5-f]indole-6-carboxylate
PubChem CID162578328
Molecular FormulaC79H72F3N3O11
Molecular Weight1296.45 g/mol
Exact Mass1295.51
IUPAC Nameethyl 7-[4-[4-[3-[[2-ethoxycarbonyl-3-(3-formylphenyl)indol-1-yl]methyl]phenoxy]-2-methylbutan-2-yl]phenyl]-5-[[3-[2-[[2-ethoxycarbonyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]cyclopropyl]-5-methoxyphenyl]methyl]-[1,3]dioxolo[4,5-f]indole-6-carboxylate
SMILESCCOC(=O)c1c(CC2CC2c2cc(Cn3c(C(=O)OCC)c(-c4ccc(C(C)(C)CCOc5cccc(Cn6c(C(=O)OCC)c(-c7cccc(C=O)c7)c7ccccc76)c5)cc4)c4cc5c(cc43)OCO5)cc(OC)c2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C79H72F3N3O11/c1-7-91-75(87)72-63(60-23-10-12-25-65(60)83(72)43-48-17-15-21-57(35-48)79(80,81)82)40-55-39-62(55)54-34-51(37-59(38-54)90-6)45-85-67-42-69-68(95-47-96-69)41-64(67)70(73(85)76(88)92-8-2)52-27-29-56(30-28-52)78(4,5)31-32-94-58-22-16-18-49(36-58)44-84-66-26-13-11-24-61(66)71(74(84)77(89)93-9-3)53-20-14-19-50(33-53)46-86/h10-30,33-38,41-42,46,55,62H,7-9,31-32,39-40,43-45,47H2,1-6H3
InChIKeyMNIIOOCHIKKOGA-UHFFFAOYSA-N
XLogP17.22
TPSA147.68 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001296.45
LogP ≤ 517.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl 7-[4-[4-[3-[[2-ethoxycarbonyl-3-(3-formylphenyl)indol-1-yl]methyl]phenoxy]-2-methylbutan-2-yl]phenyl]-5-[[3-[2-[[2-ethoxycarbonyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]cyclopropyl]-5-methoxyphenyl]methyl]-[1,3]dioxolo[4,5-f]indole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-[4-[3-[[2-ethoxycarbonyl-3-(3-formylphenyl)indol-1-yl]methyl]phenoxy]-2-methylbutan-2-yl]phenyl]-5-[[3-[2-[[2-ethoxycarbonyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]cyclopropyl]-5-methoxyphenyl]methyl]-[1,3]dioxolo[4,5-f]indole-6-carboxylate?
The IUPAC name of ethyl 7-[4-[4-[3-[[2-ethoxycarbonyl-3-(3-formylphenyl)indol-1-yl]methyl]phenoxy]-2-methylbutan-2-yl]phenyl]-5-[[3-[2-[[2-ethoxycarbonyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]cyclopropyl]-5-methoxyphenyl]methyl]-[1,3]dioxolo[4,5-f]indole-6-carboxylate (CID 162578328) is ethyl 7-[4-[4-[3-[[2-ethoxycarbonyl-3-(3-formylphenyl)indol-1-yl]methyl]phenoxy]-2-methylbutan-2-yl]phenyl]-5-[[3-[2-[[2-ethoxycarbonyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]cyclopropyl]-5-methoxyphenyl]methyl]-[1,3]dioxolo[4,5-f]indole-6-carboxylate.
What is the SMILES notation for ethyl 7-[4-[4-[3-[[2-ethoxycarbonyl-3-(3-formylphenyl)indol-1-yl]methyl]phenoxy]-2-methylbutan-2-yl]phenyl]-5-[[3-[2-[[2-ethoxycarbonyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]cyclopropyl]-5-methoxyphenyl]methyl]-[1,3]dioxolo[4,5-f]indole-6-carboxylate?
The canonical SMILES for ethyl 7-[4-[4-[3-[[2-ethoxycarbonyl-3-(3-formylphenyl)indol-1-yl]methyl]phenoxy]-2-methylbutan-2-yl]phenyl]-5-[[3-[2-[[2-ethoxycarbonyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]cyclopropyl]-5-methoxyphenyl]methyl]-[1,3]dioxolo[4,5-f]indole-6-carboxylate is CCOC(=O)c1c(CC2CC2c2cc(Cn3c(C(=O)OCC)c(-c4ccc(C(C)(C)CCOc5cccc(Cn6c(C(=O)OCC)c(-c7cccc(C=O)c7)c7ccccc76)c5)cc4)c4cc5c(cc43)OCO5)cc(OC)c2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 7-[4-[4-[3-[[2-ethoxycarbonyl-3-(3-formylphenyl)indol-1-yl]methyl]phenoxy]-2-methylbutan-2-yl]phenyl]-5-[[3-[2-[[2-ethoxycarbonyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]cyclopropyl]-5-methoxyphenyl]methyl]-[1,3]dioxolo[4,5-f]indole-6-carboxylate?
The InChIKey is MNIIOOCHIKKOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H72F3N3O11/c1-7-91-75(87)72-63(60-23-10-12-25-65(60)83(72)43-48-17-15-21-57(35-48)79(80,81)82)40-55-39-62(55)54-34-51(37-59(38-54)90-6)45-85-67-42-69-68(95-47-96-69)41-64(67)70(73(85)76(88)92-8-2)52-27-29-56(30-28-52)78(4,5)31-32-94-58-22-16-18-49(36-58)44-84-66-26-13-11-24-61(66)71(74(84)77(89)93-9-3)53-20-14-19-50(33-53)46-86/h10-30,33-38,41-42,46,55,62H,7-9,31-32,39-40,43-45,47H2,1-6H3.
What are the key properties of ethyl 7-[4-[4-[3-[[2-ethoxycarbonyl-3-(3-formylphenyl)indol-1-yl]methyl]phenoxy]-2-methylbutan-2-yl]phenyl]-5-[[3-[2-[[2-ethoxycarbonyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]cyclopropyl]-5-methoxyphenyl]methyl]-[1,3]dioxolo[4,5-f]indole-6-carboxylate?
ethyl 7-[4-[4-[3-[[2-ethoxycarbonyl-3-(3-formylphenyl)indol-1-yl]methyl]phenoxy]-2-methylbutan-2-yl]phenyl]-5-[[3-[2-[[2-ethoxycarbonyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]cyclopropyl]-5-methoxyphenyl]methyl]-[1,3]dioxolo[4,5-f]indole-6-carboxylate has a molecular weight of 1296.45 g/mol, XLogP of 17.22, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-[4-[3-[[2-ethoxycarbonyl-3-(3-formylphenyl)indol-1-yl]methyl]phenoxy]-2-methylbutan-2-yl]phenyl]-5-[[3-[2-[[2-ethoxycarbonyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]methyl]cyclopropyl]-5-methoxyphenyl]methyl]-[1,3]dioxolo[4,5-f]indole-6-carboxylate is sourced from PubChem (CID 162578328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).