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)

C357H170F3N6O25P5PdS — CID 158439983

IUPAC3-[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)
SMILESC.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#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#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C=CCOC(=O)[C@@H]1OC(OC(=O)CCc2c(C(C)C)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)[C@@H](O)[C@H](O)[C@H]1O.C=CCOC(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)c1c(CCC(=O)O)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.CC(C)c1c(CCC(=O)OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.P=S.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C158H2.C36H6.C31H33FN2O8.C28H29FN2O8.C22H21FN2O2.4C18H15P.C9H14O7.CH4.HPS.Pd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-149-151-153-155-157-158-156-154-152-150-148-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4-11-40-30(39)29-27(37)26(36)28(38)31(42-29)41-24(35)10-9-21-22-12-17-14-33-15-18(17)13-23(22)34(25(21)16(2)3)20-7-5-19(32)6-8-20;1-13(2)22-18(7-8-21(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-9-14-11-30-12-15(14)10-20(19)31(22)17-5-3-16(29)4-6-17;1-13(2)22-18(7-8-21(26)27)19-9-14-11-24-12-15(14)10-20(19)25(22)17-5-3-16(23)4-6-17;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;/h1-2H;1-2H3;4-8,12-13,15-16,26-29,31,36-38H,1,9-11,14H2,2-3H3;3-6,9-10,12-13,23-26,28,33-35H,7-8,11H2,1-2H3,(H,36,37);3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,26,27);4*1-15H;2,4-8,10-13H,1,3H2;1H4;1H;/t;;26-,27-,28+,29-,31?;23-,24-,25+,26-,28?;;;;;;4-,5-,6+,7-,8?;;;/m..11.....0.../s1
InChIKeyHCRUYJJNRRFFCS-AMCYRSIXSA-N
MW5293.66 g/mol
LogP23.99
Rot. Bonds36

About 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)

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) (PubChem CID 158439983) has the molecular formula C357H170F3N6O25P5PdS and a molecular weight of 5293.66 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name3-[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)
PubChem CID158439983
Molecular FormulaC357H170F3N6O25P5PdS
Molecular Weight5293.66 g/mol
Exact Mass5288.96
IUPAC Name3-[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)
SMILESC.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#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#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C=CCOC(=O)[C@@H]1OC(OC(=O)CCc2c(C(C)C)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)[C@@H](O)[C@H](O)[C@H]1O.C=CCOC(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)c1c(CCC(=O)O)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.CC(C)c1c(CCC(=O)OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.P=S.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C158H2.C36H6.C31H33FN2O8.C28H29FN2O8.C22H21FN2O2.4C18H15P.C9H14O7.CH4.HPS.Pd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-149-151-153-155-157-158-156-154-152-150-148-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4-11-40-30(39)29-27(37)26(36)28(38)31(42-29)41-24(35)10-9-21-22-12-17-14-33-15-18(17)13-23(22)34(25(21)16(2)3)20-7-5-19(32)6-8-20;1-13(2)22-18(7-8-21(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-9-14-11-30-12-15(14)10-20(19)31(22)17-5-3-16(29)4-6-17;1-13(2)22-18(7-8-21(26)27)19-9-14-11-24-12-15(14)10-20(19)25(22)17-5-3-16(23)4-6-17;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;/h1-2H;1-2H3;4-8,12-13,15-16,26-29,31,36-38H,1,9-11,14H2,2-3H3;3-6,9-10,12-13,23-26,28,33-35H,7-8,11H2,1-2H3,(H,36,37);3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,26,27);4*1-15H;2,4-8,10-13H,1,3H2;1H4;1H;/t;;26-,27-,28+,29-,31?;23-,24-,25+,26-,28?;;;;;;4-,5-,6+,7-,8?;;;/m..11.....0.../s1
InChIKeyHCRUYJJNRRFFCS-AMCYRSIXSA-N
XLogP23.99
TPSA461.66 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds36
Heavy Atoms398
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005293.66
LogP ≤ 523.99
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Analyze 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) 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

(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
CID 158439984
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
CID 158439985
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]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

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is 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#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#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C=CCOC(=O)[C@@H]1OC(OC(=O)CCc2c(C(C)C)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)[C@@H](O)[C@H](O)[C@H]1O.C=CCOC(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)c1c(CCC(=O)O)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.CC(C)c1c(CCC(=O)OC2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.P=S.[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 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)?
The InChIKey is HCRUYJJNRRFFCS-AMCYRSIXSA-N. The full InChI is InChI=1S/C158H2.C36H6.C31H33FN2O8.C28H29FN2O8.C22H21FN2O2.4C18H15P.C9H14O7.CH4.HPS.Pd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-149-151-153-155-157-158-156-154-152-150-148-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4-11-40-30(39)29-27(37)26(36)28(38)31(42-29)41-24(35)10-9-21-22-12-17-14-33-15-18(17)13-23(22)34(25(21)16(2)3)20-7-5-19(32)6-8-20;1-13(2)22-18(7-8-21(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-9-14-11-30-12-15(14)10-20(19)31(22)17-5-3-16(29)4-6-17;1-13(2)22-18(7-8-21(26)27)19-9-14-11-24-12-15(14)10-20(19)25(22)17-5-3-16(23)4-6-17;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;/h1-2H;1-2H3;4-8,12-13,15-16,26-29,31,36-38H,1,9-11,14H2,2-3H3;3-6,9-10,12-13,23-26,28,33-35H,7-8,11H2,1-2H3,(H,36,37);3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,26,27);4*1-15H;2,4-8,10-13H,1,3H2;1H4;1H;/t;;26-,27-,28+,29-,31?;23-,24-,25+,26-,28?;;;;;;4-,5-,6+,7-,8?;;;/m..11.....0.../s1.
What are the key properties of 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)?
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) has a molecular weight of 5293.66 g/mol, XLogP of 23.99, 36 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 158439983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).