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

C24H20N2O4 — CID 10294405

IUPACethyl 10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2-carboxylate
SMILESCCOC(=O)c1cc2n(c1)C(c1ccc3c(c1)OCO3)c1[nH]c3ccccc3c1C2
InChIInChI=1S/C24H20N2O4/c1-2-28-24(27)15-9-16-11-18-17-5-3-4-6-19(17)25-22(18)23(26(16)12-15)14-7-8-20-21(10-14)30-13-29-20/h3-10,12,23,25H,2,11,13H2,1H3
InChIKeyPJHPMARKAPCNHE-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.42
Rot. Bonds3

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

ethyl 10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2-carboxylate (PubChem CID 10294405) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is ethyl 10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2-carboxylate
PubChem CID10294405
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Nameethyl 10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2-carboxylate
SMILESCCOC(=O)c1cc2n(c1)C(c1ccc3c(c1)OCO3)c1[nH]c3ccccc3c1C2
InChIInChI=1S/C24H20N2O4/c1-2-28-24(27)15-9-16-11-18-17-5-3-4-6-19(17)25-22(18)23(26(16)12-15)14-7-8-20-21(10-14)30-13-29-20/h3-10,12,23,25H,2,11,13H2,1H3
InChIKeyPJHPMARKAPCNHE-UHFFFAOYSA-N
XLogP4.42
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2-carboxylate?
The IUPAC name of ethyl 10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2-carboxylate (CID 10294405) is ethyl 10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2-carboxylate.
What is the SMILES notation for ethyl 10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2-carboxylate?
The canonical SMILES for ethyl 10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2-carboxylate is CCOC(=O)c1cc2n(c1)C(c1ccc3c(c1)OCO3)c1[nH]c3ccccc3c1C2.
What is the InChIKey of ethyl 10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2-carboxylate?
The InChIKey is PJHPMARKAPCNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-2-28-24(27)15-9-16-11-18-17-5-3-4-6-19(17)25-22(18)23(26(16)12-15)14-7-8-20-21(10-14)30-13-29-20/h3-10,12,23,25H,2,11,13H2,1H3.
What are the key properties of ethyl 10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2-carboxylate?
ethyl 10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2-carboxylate is sourced from PubChem (CID 10294405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).