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

C30H28N2O7 — CID 155516526

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

(5S,5aS,8aR,9R)-5-(1H-indol-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 155516526) has the molecular formula C30H28N2O7 and a molecular weight of 528.60 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-(1H-indol-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

• Compound Name: (5S,5aS,8aR,9R)-5-(1H-indol-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
• PubChem CID: 155516526
• Molecular Formula: C30H28N2O7
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.19
• IUPAC Name: (5S,5aS,8aR,9R)-5-(1H-indol-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
• SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)NC6=CC7=C(C=C6)C=CN7
• InChI: InChI=1S/C30H28N2O7/c1-34-24-8-16(9-25(35-2)29(24)36-3)26-18-11-22-23(39-14-38-22)12-19(18)28(20-13-37-30(33)27(20)26)32-17-5-4-15-6-7-31-21(15)10-17/h4-12,20,26-28,31-32H,13-14H2,1-3H3/t20-,26+,27-,28+/m0/s1
• InChIKey: PNWKDDQUAIWIJE-PCULNXKLSA-N
• XLogP: 4.50
• TPSA: 100.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: 877

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (5S,5aS,8aR,9R)-5-(1H-indol-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 155516526) is (5S,5aS,8aR,9R)-5-(1H-indol-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

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

The canonical SMILES for (5S,5aS,8aR,9R)-5-(1H-indol-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)NC6=CC7=C(C=C6)C=CN7.

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

The InChIKey is PNWKDDQUAIWIJE-PCULNXKLSA-N. The full InChI is InChI=1S/C30H28N2O7/c1-34-24-8-16(9-25(35-2)29(24)36-3)26-18-11-22-23(39-14-38-22)12-19(18)28(20-13-37-30(33)27(20)26)32-17-5-4-15-6-7-31-21(15)10-17/h4-12,20,26-28,31-32H,13-14H2,1-3H3/t20-,26+,27-,28+/m0/s1.

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

(5S,5aS,8aR,9R)-5-(1H-indol-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 528.60 g/mol, XLogP of 4.50, 6 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-(1H-indol-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 155516526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).