diethyl 10-(1,3-benzodioxol-5-yl)-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxylate

C28H26N2O6 — CID 10277859

IUPACdiethyl 10-(1,3-benzodioxol-5-yl)-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2n(c1C)C(c1ccc3c(c1)OCO3)c1[nH]c3ccccc3c1C2
InChIInChI=1S/C28H26N2O6/c1-4-33-27(31)23-15(3)30-20(24(23)28(32)34-5-2)13-18-17-8-6-7-9-19(17)29-25(18)26(30)16-10-11-21-22(12-16)36-14-35-21/h6-12,26,29H,4-5,13-14H2,1-3H3
InChIKeyFCVIZZAEBRNZQW-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.90
Rot. Bonds5

About diethyl 10-(1,3-benzodioxol-5-yl)-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxylate

diethyl 10-(1,3-benzodioxol-5-yl)-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxylate (PubChem CID 10277859) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is diethyl 10-(1,3-benzodioxol-5-yl)-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 10-(1,3-benzodioxol-5-yl)-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxylate
PubChem CID10277859
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Namediethyl 10-(1,3-benzodioxol-5-yl)-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2n(c1C)C(c1ccc3c(c1)OCO3)c1[nH]c3ccccc3c1C2
InChIInChI=1S/C28H26N2O6/c1-4-33-27(31)23-15(3)30-20(24(23)28(32)34-5-2)13-18-17-8-6-7-9-19(17)29-25(18)26(30)16-10-11-21-22(12-16)36-14-35-21/h6-12,26,29H,4-5,13-14H2,1-3H3
InChIKeyFCVIZZAEBRNZQW-UHFFFAOYSA-N
XLogP4.90
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 10-(1,3-benzodioxol-5-yl)-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxylate?
The IUPAC name of diethyl 10-(1,3-benzodioxol-5-yl)-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxylate (CID 10277859) is diethyl 10-(1,3-benzodioxol-5-yl)-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxylate.
What is the SMILES notation for diethyl 10-(1,3-benzodioxol-5-yl)-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxylate?
The canonical SMILES for diethyl 10-(1,3-benzodioxol-5-yl)-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c2n(c1C)C(c1ccc3c(c1)OCO3)c1[nH]c3ccccc3c1C2.
What is the InChIKey of diethyl 10-(1,3-benzodioxol-5-yl)-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxylate?
The InChIKey is FCVIZZAEBRNZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-4-33-27(31)23-15(3)30-20(24(23)28(32)34-5-2)13-18-17-8-6-7-9-19(17)29-25(18)26(30)16-10-11-21-22(12-16)36-14-35-21/h6-12,26,29H,4-5,13-14H2,1-3H3.
What are the key properties of diethyl 10-(1,3-benzodioxol-5-yl)-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxylate?
diethyl 10-(1,3-benzodioxol-5-yl)-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxylate has a molecular weight of 486.52 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 10-(1,3-benzodioxol-5-yl)-1-methyl-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxylate is sourced from PubChem (CID 10277859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).