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

C30H28N2O7 — CID 155525296

IUPAC(5S,5aS,8aR,9R)-5-(1H-indol-5-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc5[nH]ccc5c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C30H28N2O7/c1-34-24-9-16(10-25(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)32-17-4-5-21-15(8-17)6-7-31-21/h4-12,20,26-28,31-32H,13-14H2,1-3H3/t20-,26+,27-,28+/m0/s1
InChIKeyQYEJTDDSSYBZSD-PCULNXKLSA-N
MW528.56 g/mol
LogP5.01
Rot. Bonds6

About (5S,5aS,8aR,9R)-5-(1H-indol-5-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-5-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 155525296) has the molecular formula C30H28N2O7 and a molecular weight of 528.56 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-(1H-indol-5-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-5-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID155525296
Molecular FormulaC30H28N2O7
Molecular Weight528.56 g/mol
Exact Mass528.19
IUPAC Name(5S,5aS,8aR,9R)-5-(1H-indol-5-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc5[nH]ccc5c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C30H28N2O7/c1-34-24-9-16(10-25(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)32-17-4-5-21-15(8-17)6-7-31-21/h4-12,20,26-28,31-32H,13-14H2,1-3H3/t20-,26+,27-,28+/m0/s1
InChIKeyQYEJTDDSSYBZSD-PCULNXKLSA-N
XLogP5.01
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-5-(1H-indol-5-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-5-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 155525296) is (5S,5aS,8aR,9R)-5-(1H-indol-5-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-5-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-5-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc5[nH]ccc5c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of (5S,5aS,8aR,9R)-5-(1H-indol-5-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 QYEJTDDSSYBZSD-PCULNXKLSA-N. The full InChI is InChI=1S/C30H28N2O7/c1-34-24-9-16(10-25(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)32-17-4-5-21-15(8-17)6-7-31-21/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-5-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-5-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 528.56 g/mol, XLogP of 5.01, 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-5-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 155525296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).