tert-butyl 3-[2-(4-fluorophenyl)-5-(3-methoxycarbonylphenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-7-yl]-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate

C55H42F2N4O8 — CID 123255784

IUPACtert-butyl 3-[2-(4-fluorophenyl)-5-(3-methoxycarbonylphenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-7-yl]-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(-c1cc(C(=O)OC(C)(C)C)cc(-c3cc4c([nH]3)c(-c3cccc(C(=O)OC)c3)cc3c(C(=O)NC)c(-c5ccc(F)cc5)oc34)c1)c1[nH]ccc12
InChIInChI=1S/C55H42F2N4O8/c1-55(2,3)69-54(65)33-22-31(38-25-39-43(51(62)58-4)47(27-10-14-34(56)15-11-27)67-49(39)36-18-19-60-45(36)38)21-32(23-33)42-26-41-46(61-42)37(29-8-7-9-30(20-29)53(64)66-6)24-40-44(52(63)59-5)48(68-50(40)41)28-12-16-35(57)17-13-28/h7-26,60-61H,1-6H3,(H,58,62)(H,59,63)
InChIKeyREHUKNMGUNEBQW-UHFFFAOYSA-N
MW924.96 g/mol
LogP12.22
Rot. Bonds9

About tert-butyl 3-[2-(4-fluorophenyl)-5-(3-methoxycarbonylphenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-7-yl]-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate

tert-butyl 3-[2-(4-fluorophenyl)-5-(3-methoxycarbonylphenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-7-yl]-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate (PubChem CID 123255784) has the molecular formula C55H42F2N4O8 and a molecular weight of 924.96 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-fluorophenyl)-5-(3-methoxycarbonylphenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-7-yl]-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-fluorophenyl)-5-(3-methoxycarbonylphenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-7-yl]-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate
PubChem CID123255784
Molecular FormulaC55H42F2N4O8
Molecular Weight924.96 g/mol
Exact Mass924.30
IUPAC Nametert-butyl 3-[2-(4-fluorophenyl)-5-(3-methoxycarbonylphenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-7-yl]-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(-c1cc(C(=O)OC(C)(C)C)cc(-c3cc4c([nH]3)c(-c3cccc(C(=O)OC)c3)cc3c(C(=O)NC)c(-c5ccc(F)cc5)oc34)c1)c1[nH]ccc12
InChIInChI=1S/C55H42F2N4O8/c1-55(2,3)69-54(65)33-22-31(38-25-39-43(51(62)58-4)47(27-10-14-34(56)15-11-27)67-49(39)36-18-19-60-45(36)38)21-32(23-33)42-26-41-46(61-42)37(29-8-7-9-30(20-29)53(64)66-6)24-40-44(52(63)59-5)48(68-50(40)41)28-12-16-35(57)17-13-28/h7-26,60-61H,1-6H3,(H,58,62)(H,59,63)
InChIKeyREHUKNMGUNEBQW-UHFFFAOYSA-N
XLogP12.22
TPSA168.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.96
LogP ≤ 512.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[2-(4-fluorophenyl)-5-(3-methoxycarbonylphenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-7-yl]-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)-5-(6-phenyl-6,11-dihydrochromeno[4,3-b]indol-2-yl)benzofuran-3-carboxamide
CID 68239405
5-(6,6-dimethyl-11H-chromeno[4,3-b]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 68239407
5-(6-tert-butyl-6,11-dihydrochromeno[4,3-b]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 68239419
5-(15-fluoro-8-oxa-6,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71543413
5-(10-fluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71543546
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl]-1-benzofuran-3-carboxamide
CID 71543582
5-(11-fluoro-5,6-dihydroindolo[2,1-a][2,6]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide
CID 77845763
5-(11-fluoro-6-methyl-5,6-dihydroindolo[2,1-a][2,6]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 77845845
5-(11-fluoro-5,6-dihydroindolo[2,1-f][1,6]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide
CID 77845846
5-(11-fluoro-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxooxazolidin-3-yl)benzofuran-3-carboxamide
CID 86728296
5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide
CID 89434260
5-(14-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxo-1,3-oxazolidin-3-yl)-1-benzofuran-3-carboxamide
CID 89434877

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-fluorophenyl)-5-(3-methoxycarbonylphenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-7-yl]-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate?
The IUPAC name of tert-butyl 3-[2-(4-fluorophenyl)-5-(3-methoxycarbonylphenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-7-yl]-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate (CID 123255784) is tert-butyl 3-[2-(4-fluorophenyl)-5-(3-methoxycarbonylphenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-7-yl]-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate.
What is the SMILES notation for tert-butyl 3-[2-(4-fluorophenyl)-5-(3-methoxycarbonylphenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-7-yl]-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate?
The canonical SMILES for tert-butyl 3-[2-(4-fluorophenyl)-5-(3-methoxycarbonylphenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-7-yl]-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate is CNC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(-c1cc(C(=O)OC(C)(C)C)cc(-c3cc4c([nH]3)c(-c3cccc(C(=O)OC)c3)cc3c(C(=O)NC)c(-c5ccc(F)cc5)oc34)c1)c1[nH]ccc12.
What is the InChIKey of tert-butyl 3-[2-(4-fluorophenyl)-5-(3-methoxycarbonylphenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-7-yl]-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate?
The InChIKey is REHUKNMGUNEBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42F2N4O8/c1-55(2,3)69-54(65)33-22-31(38-25-39-43(51(62)58-4)47(27-10-14-34(56)15-11-27)67-49(39)36-18-19-60-45(36)38)21-32(23-33)42-26-41-46(61-42)37(29-8-7-9-30(20-29)53(64)66-6)24-40-44(52(63)59-5)48(68-50(40)41)28-12-16-35(57)17-13-28/h7-26,60-61H,1-6H3,(H,58,62)(H,59,63).
What are the key properties of tert-butyl 3-[2-(4-fluorophenyl)-5-(3-methoxycarbonylphenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-7-yl]-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate?
tert-butyl 3-[2-(4-fluorophenyl)-5-(3-methoxycarbonylphenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-7-yl]-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate has a molecular weight of 924.96 g/mol, XLogP of 12.22, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-fluorophenyl)-5-(3-methoxycarbonylphenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-7-yl]-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate is sourced from PubChem (CID 123255784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).