(2R,4aR,9aR)-7-[(E)-2-[3-(4-fluorophenyl)-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(2-methylindazol-4-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(4-methoxy-1-methyl-3-phenylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol

C104H112FN5O12 — CID 160803629

About (2R,4aR,9aR)-7-[(E)-2-[3-(4-fluorophenyl)-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(2-methylindazol-4-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(4-methoxy-1-methyl-3-phenylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol

(2R,4aR,9aR)-7-[(E)-2-[3-(4-fluorophenyl)-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(2-methylindazol-4-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(4-methoxy-1-methyl-3-phenylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol (PubChem CID 160803629) has the molecular formula C104H112FN5O12 and a molecular weight of 1643.06 g/mol. Its IUPAC name is (2R,4aR,9aR)-7-[(E)-2-[3-(4-fluorophenyl)-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(2-methylindazol-4-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(4-methoxy-1-methyl-3-phenylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol.

Molecular Properties

• Compound Name: (2R,4aR,9aR)-7-[(E)-2-[3-(4-fluorophenyl)-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(2-methylindazol-4-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(4-methoxy-1-methyl-3-phenylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol
• PubChem CID: 160803629
• Molecular Formula: C104H112FN5O12
• Molecular Weight: 1643.06 g/mol
• Exact Mass: 1641.83
• IUPAC Name: (2R,4aR,9aR)-7-[(E)-2-[3-(4-fluorophenyl)-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(2-methylindazol-4-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(4-methoxy-1-methyl-3-phenylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol
• SMILES: COc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2c1c(-c1ccc(F)cc1)cn2C.COc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2c1c(-c1cccc3nn(C)cc13)cn2C.COc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2c1c(-c1ccccc1)cn2C
• InChI: InChI=1S/C36H39N3O4.C34H36FNO4.C34H37NO4/c1-35(2)31-18-23-14-21(16-29(40)34(23)43-36(31,3)13-12-32(35)41)10-11-22-15-28-33(30(17-22)42-6)26(19-38(28)4)24-8-7-9-27-25(24)20-39(5)37-27;1-33(2)29-18-23-14-20(16-27(37)32(23)40-34(29,3)13-12-30(33)38)6-7-21-15-26-31(28(17-21)39-5)25(19-36(26)4)22-8-10-24(35)11-9-22;1-33(2)29-19-24-15-21(17-27(36)32(24)39-34(29,3)14-13-30(33)37)11-12-22-16-26-31(28(18-22)38-5)25(20-35(26)4)23-9-7-6-8-10-23/h7-11,14-17,19-20,31-32,40-41H,12-13,18H2,1-6H3;6-11,14-17,19,29-30,37-38H,12-13,18H2,1-5H3;6-12,15-18,20,29-30,36-37H,13-14,19H2,1-5H3/b11-10+;7-6+;12-11+/t31-,32-,36-;2*29-,30-,34-/m111/s1
• InChIKey: SDKBYULLSMWUEC-TYILEUSKSA-N
• XLogP: 21.69
• TPSA: 209.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1643.06
LogP ≤ 5	21.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,9aR)-7-[(E)-2-[3-(4-fluorophenyl)-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(2-methylindazol-4-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(4-methoxy-1-methyl-3-phenylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol?

The IUPAC name of (2R,4aR,9aR)-7-[(E)-2-[3-(4-fluorophenyl)-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(2-methylindazol-4-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(4-methoxy-1-methyl-3-phenylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol (CID 160803629) is (2R,4aR,9aR)-7-[(E)-2-[3-(4-fluorophenyl)-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(2-methylindazol-4-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(4-methoxy-1-methyl-3-phenylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol.

What is the SMILES notation for (2R,4aR,9aR)-7-[(E)-2-[3-(4-fluorophenyl)-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(2-methylindazol-4-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(4-methoxy-1-methyl-3-phenylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol?

The canonical SMILES for (2R,4aR,9aR)-7-[(E)-2-[3-(4-fluorophenyl)-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(2-methylindazol-4-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(4-methoxy-1-methyl-3-phenylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol is COc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2c1c(-c1ccc(F)cc1)cn2C.COc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2c1c(-c1cccc3nn(C)cc13)cn2C.COc1cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)O3)cc2c1c(-c1ccccc1)cn2C.

What is the InChIKey of (2R,4aR,9aR)-7-[(E)-2-[3-(4-fluorophenyl)-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(2-methylindazol-4-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(4-methoxy-1-methyl-3-phenylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol?

The InChIKey is SDKBYULLSMWUEC-TYILEUSKSA-N. The full InChI is InChI=1S/C36H39N3O4.C34H36FNO4.C34H37NO4/c1-35(2)31-18-23-14-21(16-29(40)34(23)43-36(31,3)13-12-32(35)41)10-11-22-15-28-33(30(17-22)42-6)26(19-38(28)4)24-8-7-9-27-25(24)20-39(5)37-27;1-33(2)29-18-23-14-20(16-27(37)32(23)40-34(29,3)13-12-30(33)38)6-7-21-15-26-31(28(17-21)39-5)25(19-36(26)4)22-8-10-24(35)11-9-22;1-33(2)29-19-24-15-21(17-27(36)32(24)39-34(29,3)14-13-30(33)37)11-12-22-16-26-31(28(18-22)38-5)25(20-35(26)4)23-9-7-6-8-10-23/h7-11,14-17,19-20,31-32,40-41H,12-13,18H2,1-6H3;6-11,14-17,19,29-30,37-38H,12-13,18H2,1-5H3;6-12,15-18,20,29-30,36-37H,13-14,19H2,1-5H3/b11-10+;7-6+;12-11+/t31-,32-,36-;2*29-,30-,34-/m111/s1.

What are the key properties of (2R,4aR,9aR)-7-[(E)-2-[3-(4-fluorophenyl)-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(2-methylindazol-4-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(4-methoxy-1-methyl-3-phenylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol?

(2R,4aR,9aR)-7-[(E)-2-[3-(4-fluorophenyl)-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(2-methylindazol-4-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(4-methoxy-1-methyl-3-phenylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol has a molecular weight of 1643.06 g/mol, XLogP of 21.69, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,9aR)-7-[(E)-2-[3-(4-fluorophenyl)-4-methoxy-1-methylindol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-1-methyl-3-(2-methylindazol-4-yl)indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol;(2R,4aR,9aR)-7-[(E)-2-(4-methoxy-1-methyl-3-phenylindol-6-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol is sourced from PubChem (CID 160803629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).