diethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate

C18H18N2O4 — CID 102268938

IUPACdiethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate
SMILESCCOC(=O)c1nc(C(=O)OCC)c2c([nH]c3ccccc32)c1C
InChIInChI=1S/C18H18N2O4/c1-4-23-17(21)15-10(3)14-13(16(20-15)18(22)24-5-2)11-8-6-7-9-12(11)19-14/h6-9,19H,4-5H2,1-3H3
InChIKeyXDLJPRAUZWLBMO-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.38
Rot. Bonds4

About diethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate

diethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate (PubChem CID 102268938) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is diethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate
PubChem CID102268938
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namediethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate
SMILESCCOC(=O)c1nc(C(=O)OCC)c2c([nH]c3ccccc32)c1C
InChIInChI=1S/C18H18N2O4/c1-4-23-17(21)15-10(3)14-13(16(20-15)18(22)24-5-2)11-8-6-7-9-12(11)19-14/h6-9,19H,4-5H2,1-3H3
InChIKeyXDLJPRAUZWLBMO-UHFFFAOYSA-N
XLogP3.38
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
CID 102040877
ethyl 4-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 12795664
methyl 3-methyl-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxylate
CID 13351963
methyl 4-methyl-5H-pyrido[4,3-b]indole-1-carboxylate
CID 13351962
triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate
CID 14469073
ethyl 4-methyl-9H-carbazole-2-carboxylate
CID 14636527
ethyl 4-chloro-9H-carbazole-2-carboxylate
CID 59626415
ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606
ethyl 5-methyl-2-naphthalen-1-yl-1H-imidazole-4-carboxylate
CID 53404405
methyl 1-(furan-2-yl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 14284076
5,11-dimethyl-6H-pyrido[4,3-b]carbazole-1-carboxamide;hydrochloride
CID 5351320
dimethyl 4-methyl-9H-carbazole-1,3-dicarboxylate
CID 132503759

Frequently Asked Questions

What is the IUPAC name of diethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate?
The IUPAC name of diethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate (CID 102268938) is diethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate.
What is the SMILES notation for diethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate?
The canonical SMILES for diethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate is CCOC(=O)c1nc(C(=O)OCC)c2c([nH]c3ccccc32)c1C.
What is the InChIKey of diethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate?
The InChIKey is XDLJPRAUZWLBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-4-23-17(21)15-10(3)14-13(16(20-15)18(22)24-5-2)11-8-6-7-9-12(11)19-14/h6-9,19H,4-5H2,1-3H3.
What are the key properties of diethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate?
diethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate has a molecular weight of 326.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate is sourced from PubChem (CID 102268938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).