(5S,5aS,8aR,9R)-5-[(5-fluoro-1H-indol-3-yl)methylamino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

C31H29FN2O7 — CID 72708658

About (5S,5aS,8aR,9R)-5-[(5-fluoro-1H-indol-3-yl)methylamino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

(5S,5aS,8aR,9R)-5-[(5-fluoro-1H-indol-3-yl)methylamino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 72708658) has the molecular formula C31H29FN2O7 and a molecular weight of 560.58 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-[(5-fluoro-1H-indol-3-yl)methylamino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

• Compound Name: (5S,5aS,8aR,9R)-5-[(5-fluoro-1H-indol-3-yl)methylamino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
• PubChem CID: 72708658
• Molecular Formula: C31H29FN2O7
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.20
• IUPAC Name: (5S,5aS,8aR,9R)-5-[(5-fluoro-1H-indol-3-yl)methylamino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCc3c[nH]c5ccc(F)cc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
• InChI: InChI=1S/C31H29FN2O7/c1-36-25-6-15(7-26(37-2)30(25)38-3)27-19-9-23-24(41-14-40-23)10-20(19)29(21-13-39-31(35)28(21)27)34-12-16-11-33-22-5-4-17(32)8-18(16)22/h4-11,21,27-29,33-34H,12-14H2,1-3H3/t21-,27+,28-,29+/m0/s1
• InChIKey: ZAHLNGBZWCUTIT-MHTDFPPDSA-N
• XLogP: 4.83
• TPSA: 100.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-5-[(5-fluoro-1H-indol-3-yl)methylamino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?

The IUPAC name of (5S,5aS,8aR,9R)-5-[(5-fluoro-1H-indol-3-yl)methylamino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 72708658) is (5S,5aS,8aR,9R)-5-[(5-fluoro-1H-indol-3-yl)methylamino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

What is the SMILES notation for (5S,5aS,8aR,9R)-5-[(5-fluoro-1H-indol-3-yl)methylamino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?

The canonical SMILES for (5S,5aS,8aR,9R)-5-[(5-fluoro-1H-indol-3-yl)methylamino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCc3c[nH]c5ccc(F)cc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.

What is the InChIKey of (5S,5aS,8aR,9R)-5-[(5-fluoro-1H-indol-3-yl)methylamino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?

The InChIKey is ZAHLNGBZWCUTIT-MHTDFPPDSA-N. The full InChI is InChI=1S/C31H29FN2O7/c1-36-25-6-15(7-26(37-2)30(25)38-3)27-19-9-23-24(41-14-40-23)10-20(19)29(21-13-39-31(35)28(21)27)34-12-16-11-33-22-5-4-17(32)8-18(16)22/h4-11,21,27-29,33-34H,12-14H2,1-3H3/t21-,27+,28-,29+/m0/s1.

What are the key properties of (5S,5aS,8aR,9R)-5-[(5-fluoro-1H-indol-3-yl)methylamino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?

(5S,5aS,8aR,9R)-5-[(5-fluoro-1H-indol-3-yl)methylamino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 560.58 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,5aS,8aR,9R)-5-[(5-fluoro-1H-indol-3-yl)methylamino]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 72708658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).