[3-acetyl-7,8,9-trimethoxy-5-(4-methylphenyl)sulfonyloxy-1,2-dihydrobenzo[e]indol-1-yl]methyl acetate

C27H29NO9S — CID 42612381

IUPAC[3-acetyl-7,8,9-trimethoxy-5-(4-methylphenyl)sulfonyloxy-1,2-dihydrobenzo[e]indol-1-yl]methyl acetate
SMILESCOc1cc2c(OS(=O)(=O)c3ccc(C)cc3)cc3c(c2c(OC)c1OC)C(COC(C)=O)CN3C(C)=O
InChIInChI=1S/C27H29NO9S/c1-15-7-9-19(10-8-15)38(31,32)37-22-12-21-24(18(14-36-17(3)30)13-28(21)16(2)29)25-20(22)11-23(33-4)26(34-5)27(25)35-6/h7-12,18H,13-14H2,1-6H3
InChIKeyLPQWQICLPCFDOS-UHFFFAOYSA-N
MW543.59 g/mol
LogP3.95
Rot. Bonds8

About [3-acetyl-7,8,9-trimethoxy-5-(4-methylphenyl)sulfonyloxy-1,2-dihydrobenzo[e]indol-1-yl]methyl acetate

[3-acetyl-7,8,9-trimethoxy-5-(4-methylphenyl)sulfonyloxy-1,2-dihydrobenzo[e]indol-1-yl]methyl acetate (PubChem CID 42612381) has the molecular formula C27H29NO9S and a molecular weight of 543.59 g/mol. Its IUPAC name is [3-acetyl-7,8,9-trimethoxy-5-(4-methylphenyl)sulfonyloxy-1,2-dihydrobenzo[e]indol-1-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyl-7,8,9-trimethoxy-5-(4-methylphenyl)sulfonyloxy-1,2-dihydrobenzo[e]indol-1-yl]methyl acetate
PubChem CID42612381
Molecular FormulaC27H29NO9S
Molecular Weight543.59 g/mol
Exact Mass543.16
IUPAC Name[3-acetyl-7,8,9-trimethoxy-5-(4-methylphenyl)sulfonyloxy-1,2-dihydrobenzo[e]indol-1-yl]methyl acetate
SMILESCOc1cc2c(OS(=O)(=O)c3ccc(C)cc3)cc3c(c2c(OC)c1OC)C(COC(C)=O)CN3C(C)=O
InChIInChI=1S/C27H29NO9S/c1-15-7-9-19(10-8-15)38(31,32)37-22-12-21-24(18(14-36-17(3)30)13-28(21)16(2)29)25-20(22)11-23(33-4)26(34-5)27(25)35-6/h7-12,18H,13-14H2,1-6H3
InChIKeyLPQWQICLPCFDOS-UHFFFAOYSA-N
XLogP3.95
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-7,8,9-trimethoxy-5-(4-methylphenyl)sulfonyloxy-1,2-dihydrobenzo[e]indol-1-yl]methyl acetate?
The IUPAC name of [3-acetyl-7,8,9-trimethoxy-5-(4-methylphenyl)sulfonyloxy-1,2-dihydrobenzo[e]indol-1-yl]methyl acetate (CID 42612381) is [3-acetyl-7,8,9-trimethoxy-5-(4-methylphenyl)sulfonyloxy-1,2-dihydrobenzo[e]indol-1-yl]methyl acetate.
What is the SMILES notation for [3-acetyl-7,8,9-trimethoxy-5-(4-methylphenyl)sulfonyloxy-1,2-dihydrobenzo[e]indol-1-yl]methyl acetate?
The canonical SMILES for [3-acetyl-7,8,9-trimethoxy-5-(4-methylphenyl)sulfonyloxy-1,2-dihydrobenzo[e]indol-1-yl]methyl acetate is COc1cc2c(OS(=O)(=O)c3ccc(C)cc3)cc3c(c2c(OC)c1OC)C(COC(C)=O)CN3C(C)=O.
What is the InChIKey of [3-acetyl-7,8,9-trimethoxy-5-(4-methylphenyl)sulfonyloxy-1,2-dihydrobenzo[e]indol-1-yl]methyl acetate?
The InChIKey is LPQWQICLPCFDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO9S/c1-15-7-9-19(10-8-15)38(31,32)37-22-12-21-24(18(14-36-17(3)30)13-28(21)16(2)29)25-20(22)11-23(33-4)26(34-5)27(25)35-6/h7-12,18H,13-14H2,1-6H3.
What are the key properties of [3-acetyl-7,8,9-trimethoxy-5-(4-methylphenyl)sulfonyloxy-1,2-dihydrobenzo[e]indol-1-yl]methyl acetate?
[3-acetyl-7,8,9-trimethoxy-5-(4-methylphenyl)sulfonyloxy-1,2-dihydrobenzo[e]indol-1-yl]methyl acetate has a molecular weight of 543.59 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-7,8,9-trimethoxy-5-(4-methylphenyl)sulfonyloxy-1,2-dihydrobenzo[e]indol-1-yl]methyl acetate is sourced from PubChem (CID 42612381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).