dimethyl 11-benzylindolizino[8,7-b]indole-2,5-dicarboxylate

C25H20N2O4 — CID 46894226

IUPACdimethyl 11-benzylindolizino[8,7-b]indole-2,5-dicarboxylate
SMILESCOC(=O)c1cc2c3c(cc(C(=O)OC)n2c1)c1ccccc1n3Cc1ccccc1
InChIInChI=1S/C25H20N2O4/c1-30-24(28)17-12-21-23-19(13-22(25(29)31-2)26(21)15-17)18-10-6-7-11-20(18)27(23)14-16-8-4-3-5-9-16/h3-13,15H,14H2,1-2H3
InChIKeyRFWFNIQJZHPMCX-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.67
Rot. Bonds4

About dimethyl 11-benzylindolizino[8,7-b]indole-2,5-dicarboxylate

dimethyl 11-benzylindolizino[8,7-b]indole-2,5-dicarboxylate (PubChem CID 46894226) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is dimethyl 11-benzylindolizino[8,7-b]indole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 11-benzylindolizino[8,7-b]indole-2,5-dicarboxylate
PubChem CID46894226
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Namedimethyl 11-benzylindolizino[8,7-b]indole-2,5-dicarboxylate
SMILESCOC(=O)c1cc2c3c(cc(C(=O)OC)n2c1)c1ccccc1n3Cc1ccccc1
InChIInChI=1S/C25H20N2O4/c1-30-24(28)17-12-21-23-19(13-22(25(29)31-2)26(21)15-17)18-10-6-7-11-20(18)27(23)14-16-8-4-3-5-9-16/h3-13,15H,14H2,1-2H3
InChIKeyRFWFNIQJZHPMCX-UHFFFAOYSA-N
XLogP4.67
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 25140716
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CID 176895812
methyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate
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1-(5-benzylindolo[3,2-b]indol-10-yl)ethanone
CID 563323
methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate
CID 12027879
methyl 1-benzyl-2-(2-hydroxyethyl)indole-6-carboxylate
CID 90133591
S-[(9-benzyl-1-methylpyrido[3,4-b]indole-3-carbonyl)amino] benzenecarbothioate
CID 171777211
methyl 2-benzyl-4-phenylpyrrolo[3,4-b]indole-7-carboxylate
CID 157037213

Frequently Asked Questions

What is the IUPAC name of dimethyl 11-benzylindolizino[8,7-b]indole-2,5-dicarboxylate?
The IUPAC name of dimethyl 11-benzylindolizino[8,7-b]indole-2,5-dicarboxylate (CID 46894226) is dimethyl 11-benzylindolizino[8,7-b]indole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 11-benzylindolizino[8,7-b]indole-2,5-dicarboxylate?
The canonical SMILES for dimethyl 11-benzylindolizino[8,7-b]indole-2,5-dicarboxylate is COC(=O)c1cc2c3c(cc(C(=O)OC)n2c1)c1ccccc1n3Cc1ccccc1.
What is the InChIKey of dimethyl 11-benzylindolizino[8,7-b]indole-2,5-dicarboxylate?
The InChIKey is RFWFNIQJZHPMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-30-24(28)17-12-21-23-19(13-22(25(29)31-2)26(21)15-17)18-10-6-7-11-20(18)27(23)14-16-8-4-3-5-9-16/h3-13,15H,14H2,1-2H3.
What are the key properties of dimethyl 11-benzylindolizino[8,7-b]indole-2,5-dicarboxylate?
dimethyl 11-benzylindolizino[8,7-b]indole-2,5-dicarboxylate has a molecular weight of 412.45 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 11-benzylindolizino[8,7-b]indole-2,5-dicarboxylate is sourced from PubChem (CID 46894226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).