2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one

C19H18N2O4 — CID 125433654

IUPAC2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one
SMILESCc1cc(=O)c(OCC(=O)N2CCc3c([nH]c4ccccc34)C2)co1
InChIInChI=1S/C19H18N2O4/c1-12-8-17(22)18(10-24-12)25-11-19(23)21-7-6-14-13-4-2-3-5-15(13)20-16(14)9-21/h2-5,8,10,20H,6-7,9,11H2,1H3
InChIKeyWDOAFUPGMHBRFW-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.39
Rot. Bonds3

About 2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one

2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one (PubChem CID 125433654) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one.

Molecular Properties

Compound Name2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one
PubChem CID125433654
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one
SMILESCc1cc(=O)c(OCC(=O)N2CCc3c([nH]c4ccccc34)C2)co1
InChIInChI=1S/C19H18N2O4/c1-12-8-17(22)18(10-24-12)25-11-19(23)21-7-6-14-13-4-2-3-5-15(13)20-16(14)9-21/h2-5,8,10,20H,6-7,9,11H2,1H3
InChIKeyWDOAFUPGMHBRFW-UHFFFAOYSA-N
XLogP2.39
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-methoxyphenoxy]acetic acid
CID 99997108
3-hydroxy-2-[(1S)-1-(2-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one
CID 99994226
5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methylpyran-4-one
CID 71753419
3-hydroxy-6-methyl-2-[(1R)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyran-4-one
CID 99990111
methyl 4-[(1R)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]benzoate
CID 99987308
3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4,5-trimethoxyphenyl)propyl]pyran-4-one
CID 91636823
2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84580494
1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone
CID 113090208
2-(1-bromonaphthalen-2-yl)oxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 37026013
3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 110867183
3-hydroxy-2-[(1S)-1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one
CID 99991795
3-hydroxy-2-[(1R)-1-(3-hydroxy-4-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one
CID 99990394

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one?
The IUPAC name of 2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one (CID 125433654) is 2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one.
What is the SMILES notation for 2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one?
The canonical SMILES for 2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one is Cc1cc(=O)c(OCC(=O)N2CCc3c([nH]c4ccccc34)C2)co1.
What is the InChIKey of 2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one?
The InChIKey is WDOAFUPGMHBRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12-8-17(22)18(10-24-12)25-11-19(23)21-7-6-14-13-4-2-3-5-15(13)20-16(14)9-21/h2-5,8,10,20H,6-7,9,11H2,1H3.
What are the key properties of 2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one?
2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one has a molecular weight of 338.36 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one is sourced from PubChem (CID 125433654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).