4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane;nonapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosayne;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane)

C246H185F3N6O29P4Pd — CID 158295627

IUPAC4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane;nonapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosayne;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane)
SMILESC.C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C1CCOCC1.C=CCOC(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.C=CCOC(=O)[C@H]1OC(OC(=O)c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5c(cc34)CN=C5)cc2)[C@H](O)[C@@H](O)[C@@H]1O.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.O=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C59H4.C37H35FN2O9.C34H31FN2O9.C28H23FN2O3.4C18H15P.C9H14O7.C5H10O.2CH4.Pd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-13-47-36(45)34-32(42)31(41)33(43)37(48-34)49-35(44)22-5-3-20(4-6-22)29-27-16-23-18-39-19-24(23)17-28(27)40(26-9-7-25(38)8-10-26)30(29)21-11-14-46-15-12-21;35-22-5-7-23(8-6-22)37-25-14-21-16-36-15-20(21)13-24(25)26(27(37)18-9-11-44-12-10-18)17-1-3-19(4-2-17)33(43)46-34-30(40)28(38)29(39)31(45-34)32(41)42;29-22-5-7-23(8-6-22)31-25-14-21-16-30-15-20(21)13-24(25)26(27(31)18-9-11-34-12-10-18)17-1-3-19(4-2-17)28(32)33;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-15-9(14)7-5(11)4(10)6(12)8(13)16-7;1-2-4-6-5-3-1;;;/h1H,2H3;2-10,16-17,19,21,31-34,37,41-43H,1,11-15,18H2;1-8,13-14,16,18,28-31,34,38-40H,9-12,15H2,(H,41,42);1-8,13-14,16,18H,9-12,15H2,(H,32,33);4*1-15H;2,4-8,10-13H,1,3H2;1-5H2;2*1H4;/t;31-,32-,33+,34-,37?;28-,29-,30+,31-,34?;;;;;;4-,5-,6+,7-,8?;;;;/m.00.....0..../s1
InChIKeyGLWKCONLKXNSHC-MEXPRNKRSA-N
MW3976.51 g/mol
LogP27.72
Rot. Bonds33

About 4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane;nonapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosayne;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane)

4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane;nonapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosayne;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane) (PubChem CID 158295627) has the molecular formula C246H185F3N6O29P4Pd and a molecular weight of 3976.51 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane;nonapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosayne;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane;nonapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosayne;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane)
PubChem CID158295627
Molecular FormulaC246H185F3N6O29P4Pd
Molecular Weight3976.51 g/mol
Exact Mass3973.11
IUPAC Name4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane;nonapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosayne;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane)
SMILESC.C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C1CCOCC1.C=CCOC(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.C=CCOC(=O)[C@H]1OC(OC(=O)c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5c(cc34)CN=C5)cc2)[C@H](O)[C@@H](O)[C@@H]1O.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.O=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C59H4.C37H35FN2O9.C34H31FN2O9.C28H23FN2O3.4C18H15P.C9H14O7.C5H10O.2CH4.Pd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-13-47-36(45)34-32(42)31(41)33(43)37(48-34)49-35(44)22-5-3-20(4-6-22)29-27-16-23-18-39-19-24(23)17-28(27)40(26-9-7-25(38)8-10-26)30(29)21-11-14-46-15-12-21;35-22-5-7-23(8-6-22)37-25-14-21-16-36-15-20(21)13-24(25)26(27(37)18-9-11-44-12-10-18)17-1-3-19(4-2-17)33(43)46-34-30(40)28(38)29(39)31(45-34)32(41)42;29-22-5-7-23(8-6-22)31-25-14-21-16-30-15-20(21)13-24(25)26(27(31)18-9-11-34-12-10-18)17-1-3-19(4-2-17)28(32)33;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-15-9(14)7-5(11)4(10)6(12)8(13)16-7;1-2-4-6-5-3-1;;;/h1H,2H3;2-10,16-17,19,21,31-34,37,41-43H,1,11-15,18H2;1-8,13-14,16,18,28-31,34,38-40H,9-12,15H2,(H,41,42);1-8,13-14,16,18H,9-12,15H2,(H,32,33);4*1-15H;2,4-8,10-13H,1,3H2;1-5H2;2*1H4;/t;31-,32-,33+,34-,37?;28-,29-,30+,31-,34?;;;;;;4-,5-,6+,7-,8?;;;;/m.00.....0..../s1
InChIKeyGLWKCONLKXNSHC-MEXPRNKRSA-N
XLogP27.72
TPSA498.58 Ų
H-Bond Donors12
H-Bond Acceptors33
Rotatable Bonds33
Heavy Atoms289
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003976.51
LogP ≤ 527.72
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1033

Analyze 4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane;nonapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosayne;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane) with MolForge

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Related Compounds

(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 157237474
(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 157677007
prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 157237475
prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 158295628
dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;henoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontayne;methane;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane)
CID 157237472
4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzenesulfonic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylbenzoic acid
CID 157677005
3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;(2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;methane;octapentacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157-nonaheptacontayne;palladium;prop-2-enyl (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;sulfanylidenephosphane;tetrakis(triphenylphosphane)
CID 158439983
(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-1H-indole-4-carboxylic acid;2-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]pyridine-4-carboxylic acid
CID 161317286

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane;nonapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosayne;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane)?
The IUPAC name of 4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane;nonapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosayne;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane) (CID 158295627) is 4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane;nonapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosayne;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane).
What is the SMILES notation for 4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane;nonapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosayne;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane)?
The canonical SMILES for 4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane;nonapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosayne;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane) is C.C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C1CCOCC1.C=CCOC(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.C=CCOC(=O)[C@H]1OC(OC(=O)c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5c(cc34)CN=C5)cc2)[C@H](O)[C@@H](O)[C@@H]1O.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.O=C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane;nonapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosayne;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane)?
The InChIKey is GLWKCONLKXNSHC-MEXPRNKRSA-N. The full InChI is InChI=1S/C59H4.C37H35FN2O9.C34H31FN2O9.C28H23FN2O3.4C18H15P.C9H14O7.C5H10O.2CH4.Pd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-13-47-36(45)34-32(42)31(41)33(43)37(48-34)49-35(44)22-5-3-20(4-6-22)29-27-16-23-18-39-19-24(23)17-28(27)40(26-9-7-25(38)8-10-26)30(29)21-11-14-46-15-12-21;35-22-5-7-23(8-6-22)37-25-14-21-16-36-15-20(21)13-24(25)26(27(37)18-9-11-44-12-10-18)17-1-3-19(4-2-17)33(43)46-34-30(40)28(38)29(39)31(45-34)32(41)42;29-22-5-7-23(8-6-22)31-25-14-21-16-30-15-20(21)13-24(25)26(27(31)18-9-11-34-12-10-18)17-1-3-19(4-2-17)28(32)33;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-15-9(14)7-5(11)4(10)6(12)8(13)16-7;1-2-4-6-5-3-1;;;/h1H,2H3;2-10,16-17,19,21,31-34,37,41-43H,1,11-15,18H2;1-8,13-14,16,18,28-31,34,38-40H,9-12,15H2,(H,41,42);1-8,13-14,16,18H,9-12,15H2,(H,32,33);4*1-15H;2,4-8,10-13H,1,3H2;1-5H2;2*1H4;/t;31-,32-,33+,34-,37?;28-,29-,30+,31-,34?;;;;;;4-,5-,6+,7-,8?;;;;/m.00.....0..../s1.
What are the key properties of 4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane;nonapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosayne;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane)?
4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane;nonapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosayne;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane) has a molecular weight of 3976.51 g/mol, XLogP of 27.72, 33 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane;nonapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosayne;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158295627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).