(E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid;(E,3S,5R)-N-[4-(diaminomethylideneamino)butyl]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enamide;(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid

C89H118F3N7O11Si2 — CID 159814608

IUPAC(E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid;(E,3S,5R)-N-[4-(diaminomethylideneamino)butyl]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enamide;(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)n1c(/C=C/[C@H](C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21.CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)NCCCCN=C(N)N)c(-c2ccc(F)cc2)c2ccccc21.CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C36H54FNO4Si2.C29H38FN5O3.C24H26FNO4/c1-25(2)38-31-16-14-13-15-30(31)34(26-17-19-27(37)20-18-26)32(38)22-21-28(41-43(9,10)35(3,4)5)23-29(24-33(39)40)42-44(11,12)36(6,7)8;1-19(2)35-25-8-4-3-7-24(25)28(20-9-11-21(30)12-10-20)26(35)14-13-22(36)17-23(37)18-27(38)33-15-5-6-16-34-29(31)32;1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h13-22,25,28-29H,23-24H2,1-12H3,(H,39,40);3-4,7-14,19,22-23,36-37H,5-6,15-18H2,1-2H3,(H,33,38)(H4,31,32,34);3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b22-21+;14-13+;12-11+/t28-,29-;22-,23-;18-,19-/m100/s1
InChIKeyNLLLJLPSYLGFHH-LDJLCYPGSA-N
MW1575.13 g/mol
LogP19.03
Rot. Bonds33

About (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid;(E,3S,5R)-N-[4-(diaminomethylideneamino)butyl]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enamide;(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid;(E,3S,5R)-N-[4-(diaminomethylideneamino)butyl]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enamide;(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 159814608) has the molecular formula C89H118F3N7O11Si2 and a molecular weight of 1575.13 g/mol. Its IUPAC name is (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid;(E,3S,5R)-N-[4-(diaminomethylideneamino)butyl]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enamide;(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid;(E,3S,5R)-N-[4-(diaminomethylideneamino)butyl]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enamide;(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID159814608
Molecular FormulaC89H118F3N7O11Si2
Molecular Weight1575.13 g/mol
Exact Mass1573.84
IUPAC Name(E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid;(E,3S,5R)-N-[4-(diaminomethylideneamino)butyl]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enamide;(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)n1c(/C=C/[C@H](C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21.CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)NCCCCN=C(N)N)c(-c2ccc(F)cc2)c2ccccc21.CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C36H54FNO4Si2.C29H38FN5O3.C24H26FNO4/c1-25(2)38-31-16-14-13-15-30(31)34(26-17-19-27(37)20-18-26)32(38)22-21-28(41-43(9,10)35(3,4)5)23-29(24-33(39)40)42-44(11,12)36(6,7)8;1-19(2)35-25-8-4-3-7-24(25)28(20-9-11-21(30)12-10-20)26(35)14-13-22(36)17-23(37)18-27(38)33-15-5-6-16-34-29(31)32;1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h13-22,25,28-29H,23-24H2,1-12H3,(H,39,40);3-4,7-14,19,22-23,36-37H,5-6,15-18H2,1-2H3,(H,33,38)(H4,31,32,34);3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b22-21+;14-13+;12-11+/t28-,29-;22-,23-;18-,19-/m100/s1
InChIKeyNLLLJLPSYLGFHH-LDJLCYPGSA-N
XLogP19.03
TPSA282.27 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001575.13
LogP ≤ 519.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid;(E,3S,5R)-N-[4-(diaminomethylideneamino)butyl]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enamide;(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid 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

(2S)-5-(diaminomethylideneamino)-2-[[(4R,6R,7E)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-4,6-dihydroxyocta-1,7-dien-2-yl]amino]pentanoic acid
CID 89219295
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;methanesulfonic acid
CID 175141944
sodium;(3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 172995871
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;2,2,2-trifluoroacetic acid
CID 75202666
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;phosphoric acid
CID 75202663
(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid
CID 68879648
propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 50900775
sodium (E,3S,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 23724787
potassium (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 25068800
3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[3,2-b]pyridin-2-yl]hept-6-enoic acid
CID 57324330
ethyl (3S)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxypent-4-enoate
CID 69239724
tert-butyl (5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
CID 69236475

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid;(E,3S,5R)-N-[4-(diaminomethylideneamino)butyl]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enamide;(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid;(E,3S,5R)-N-[4-(diaminomethylideneamino)butyl]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enamide;(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid (CID 159814608) is (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid;(E,3S,5R)-N-[4-(diaminomethylideneamino)butyl]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enamide;(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid;(E,3S,5R)-N-[4-(diaminomethylideneamino)butyl]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enamide;(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid;(E,3S,5R)-N-[4-(diaminomethylideneamino)butyl]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enamide;(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)n1c(/C=C/[C@H](C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21.CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)NCCCCN=C(N)N)c(-c2ccc(F)cc2)c2ccccc21.CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid;(E,3S,5R)-N-[4-(diaminomethylideneamino)butyl]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enamide;(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is NLLLJLPSYLGFHH-LDJLCYPGSA-N. The full InChI is InChI=1S/C36H54FNO4Si2.C29H38FN5O3.C24H26FNO4/c1-25(2)38-31-16-14-13-15-30(31)34(26-17-19-27(37)20-18-26)32(38)22-21-28(41-43(9,10)35(3,4)5)23-29(24-33(39)40)42-44(11,12)36(6,7)8;1-19(2)35-25-8-4-3-7-24(25)28(20-9-11-21(30)12-10-20)26(35)14-13-22(36)17-23(37)18-27(38)33-15-5-6-16-34-29(31)32;1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h13-22,25,28-29H,23-24H2,1-12H3,(H,39,40);3-4,7-14,19,22-23,36-37H,5-6,15-18H2,1-2H3,(H,33,38)(H4,31,32,34);3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b22-21+;14-13+;12-11+/t28-,29-;22-,23-;18-,19-/m100/s1.
What are the key properties of (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid;(E,3S,5R)-N-[4-(diaminomethylideneamino)butyl]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enamide;(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid;(E,3S,5R)-N-[4-(diaminomethylideneamino)butyl]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enamide;(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 1575.13 g/mol, XLogP of 19.03, 33 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hept-6-enoic acid;(E,3S,5R)-N-[4-(diaminomethylideneamino)butyl]-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enamide;(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 159814608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).