methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-7-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate

C20H15FN2O5 — CID 141129144

IUPACmethyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-7-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3cc(F)ccc32)c(C2C=CC(=COC(C)=O)O2)n1
InChIInChI=1S/C20H15FN2O5/c1-10(24)27-9-12-4-6-17(28-12)19-18-14(8-16(23-19)20(25)26-2)13-5-3-11(21)7-15(13)22-18/h3-9,17,22H,1-2H3
InChIKeyCIUBBTGKWCKQRD-UHFFFAOYSA-N
MW382.35 g/mol
LogP3.67
Rot. Bonds3

About methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-7-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-7-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 141129144) has the molecular formula C20H15FN2O5 and a molecular weight of 382.35 g/mol. Its IUPAC name is methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-7-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-7-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID141129144
Molecular FormulaC20H15FN2O5
Molecular Weight382.35 g/mol
Exact Mass382.10
IUPAC Namemethyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-7-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3cc(F)ccc32)c(C2C=CC(=COC(C)=O)O2)n1
InChIInChI=1S/C20H15FN2O5/c1-10(24)27-9-12-4-6-17(28-12)19-18-14(8-16(23-19)20(25)26-2)13-5-3-11(21)7-15(13)22-18/h3-9,17,22H,1-2H3
InChIKeyCIUBBTGKWCKQRD-UHFFFAOYSA-N
XLogP3.67
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-7-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-7-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate (CID 141129144) is methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-7-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-7-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-7-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3cc(F)ccc32)c(C2C=CC(=COC(C)=O)O2)n1.
What is the InChIKey of methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-7-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is CIUBBTGKWCKQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O5/c1-10(24)27-9-12-4-6-17(28-12)19-18-14(8-16(23-19)20(25)26-2)13-5-3-11(21)7-15(13)22-18/h3-9,17,22H,1-2H3.
What are the key properties of methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-7-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-7-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 382.35 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(acetyloxymethylidene)-2H-furan-2-yl]-7-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 141129144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).