1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate

C16H14N2O4 — CID 102040877

IUPAC1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
SMILESCCOC(=O)c1nc(C(=O)OC)cc2c1[nH]c1ccccc12
InChIInChI=1S/C16H14N2O4/c1-3-22-16(20)14-13-10(8-12(18-14)15(19)21-2)9-6-4-5-7-11(9)17-13/h4-8,17H,3H2,1-2H3
InChIKeyKRJFHZLTPINIHY-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.68
Rot. Bonds3

About 1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate

1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate (PubChem CID 102040877) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
PubChem CID102040877
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
SMILESCCOC(=O)c1nc(C(=O)OC)cc2c1[nH]c1ccccc12
InChIInChI=1S/C16H14N2O4/c1-3-22-16(20)14-13-10(8-12(18-14)15(19)21-2)9-6-4-5-7-11(9)17-13/h4-8,17H,3H2,1-2H3
InChIKeyKRJFHZLTPINIHY-UHFFFAOYSA-N
XLogP2.68
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(diethylcarbamoyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 146382280
ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 50923214
3-(3-methoxycarbonyl-9H-pyrido[3,4-b]indol-1-yl)propanoic acid
CID 102442322
methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 11231491
methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10590918
methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 141454158
diethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate
CID 102268938
methyl 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 50936859
1-[(4-methoxyanilino)carbamoyl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 175438375
methyl 1-[4-[(4-fluorophenyl)methylamino]phenyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 169185947
propyl 1-(trifluoromethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 11738771
methyl 1-[4-(4-fluorophenyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 102528427

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate?
The IUPAC name of 1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate (CID 102040877) is 1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate is CCOC(=O)c1nc(C(=O)OC)cc2c1[nH]c1ccccc12.
What is the InChIKey of 1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate?
The InChIKey is KRJFHZLTPINIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-3-22-16(20)14-13-10(8-12(18-14)15(19)21-2)9-6-4-5-7-11(9)17-13/h4-8,17H,3H2,1-2H3.
What are the key properties of 1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate?
1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate has a molecular weight of 298.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate is sourced from PubChem (CID 102040877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).