methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-9-methylpyrido[3,4-b]indole-3-carboxylate

C21H18N2O5 — CID 141129138

IUPACmethyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-9-methylpyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n(C)c2c(C2C=CC(=COC(C)=O)O2)n1
InChIInChI=1S/C21H18N2O5/c1-12(24)27-11-13-8-9-18(28-13)19-20-15(10-16(22-19)21(25)26-3)14-6-4-5-7-17(14)23(20)2/h4-11,18H,1-3H3
InChIKeyBWVVVGMMZDVVME-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.55
Rot. Bonds3

About methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-9-methylpyrido[3,4-b]indole-3-carboxylate

methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-9-methylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 141129138) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-9-methylpyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-9-methylpyrido[3,4-b]indole-3-carboxylate
PubChem CID141129138
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Namemethyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-9-methylpyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n(C)c2c(C2C=CC(=COC(C)=O)O2)n1
InChIInChI=1S/C21H18N2O5/c1-12(24)27-11-13-8-9-18(28-13)19-20-15(10-16(22-19)21(25)26-3)14-6-4-5-7-17(14)23(20)2/h4-11,18H,1-3H3
InChIKeyBWVVVGMMZDVVME-UHFFFAOYSA-N
XLogP3.55
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-9-methylpyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-9-methylpyrido[3,4-b]indole-3-carboxylate (CID 141129138) is methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-9-methylpyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-9-methylpyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-9-methylpyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c3ccccc3n(C)c2c(C2C=CC(=COC(C)=O)O2)n1.
What is the InChIKey of methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-9-methylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is BWVVVGMMZDVVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-12(24)27-11-13-8-9-18(28-13)19-20-15(10-16(22-19)21(25)26-3)14-6-4-5-7-17(14)23(20)2/h4-11,18H,1-3H3.
What are the key properties of methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-9-methylpyrido[3,4-b]indole-3-carboxylate?
methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-9-methylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-9-methylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 141129138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).