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

C30H28N2O7 — CID 155513844

IUPAC(5S,5aS,8aR,9R)-5-(1H-indol-4-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](Nc3cccc5[nH]ccc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C30H28N2O7/c1-34-24-9-15(10-25(35-2)29(24)36-3)26-17-11-22-23(39-14-38-22)12-18(17)28(19-13-37-30(33)27(19)26)32-21-6-4-5-20-16(21)7-8-31-20/h4-12,19,26-28,31-32H,13-14H2,1-3H3/t19-,26+,27-,28+/m0/s1
InChIKeyUEMGZMRWHYJRBL-UIKPJHBZSA-N
MW528.56 g/mol
LogP5.01
Rot. Bonds6

About (5S,5aS,8aR,9R)-5-(1H-indol-4-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-4-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 155513844) 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-4-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-4-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID155513844
Molecular FormulaC30H28N2O7
Molecular Weight528.56 g/mol
Exact Mass528.19
IUPAC Name(5S,5aS,8aR,9R)-5-(1H-indol-4-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](Nc3cccc5[nH]ccc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C30H28N2O7/c1-34-24-9-15(10-25(35-2)29(24)36-3)26-17-11-22-23(39-14-38-22)12-18(17)28(19-13-37-30(33)27(19)26)32-21-6-4-5-20-16(21)7-8-31-20/h4-12,19,26-28,31-32H,13-14H2,1-3H3/t19-,26+,27-,28+/m0/s1
InChIKeyUEMGZMRWHYJRBL-UIKPJHBZSA-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-4-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-5-(1H-indol-4-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-4-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 155513844) is (5S,5aS,8aR,9R)-5-(1H-indol-4-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-4-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-4-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](Nc3cccc5[nH]ccc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of (5S,5aS,8aR,9R)-5-(1H-indol-4-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 UEMGZMRWHYJRBL-UIKPJHBZSA-N. The full InChI is InChI=1S/C30H28N2O7/c1-34-24-9-15(10-25(35-2)29(24)36-3)26-17-11-22-23(39-14-38-22)12-18(17)28(19-13-37-30(33)27(19)26)32-21-6-4-5-20-16(21)7-8-31-20/h4-12,19,26-28,31-32H,13-14H2,1-3H3/t19-,26+,27-,28+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-5-(1H-indol-4-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-4-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-4-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 155513844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).