butyl 5-methylpyrido[4,3-b]indole-3-carboxylate

C17H18N2O2 — CID 102310229

IUPACbutyl 5-methylpyrido[4,3-b]indole-3-carboxylate
SMILESCCCCOC(=O)c1cc2c(cn1)c1ccccc1n2C
InChIInChI=1S/C17H18N2O2/c1-3-4-9-21-17(20)14-10-16-13(11-18-14)12-7-5-6-8-15(12)19(16)2/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyGKWPMZPCBASPTB-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.68
Rot. Bonds4

About butyl 5-methylpyrido[4,3-b]indole-3-carboxylate

butyl 5-methylpyrido[4,3-b]indole-3-carboxylate (PubChem CID 102310229) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is butyl 5-methylpyrido[4,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namebutyl 5-methylpyrido[4,3-b]indole-3-carboxylate
PubChem CID102310229
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Namebutyl 5-methylpyrido[4,3-b]indole-3-carboxylate
SMILESCCCCOC(=O)c1cc2c(cn1)c1ccccc1n2C
InChIInChI=1S/C17H18N2O2/c1-3-4-9-21-17(20)14-10-16-13(11-18-14)12-7-5-6-8-15(12)19(16)2/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyGKWPMZPCBASPTB-UHFFFAOYSA-N
XLogP3.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 23112865
5-methyl-3-octylpyrido[4,3-b]indole
CID 11426410
ethyl 3-(9-methylpyrido[3,4-b]indol-3-yl)-3-oxopropanoate
CID 90148338
butyl 1-(3,4-dimethoxyphenyl)-9-methylpyrido[3,4-b]indole-3-carboxylate
CID 141484492
dibutyl pyridine-2,5-dicarboxylate
CID 4266603
butyl 5-aminopyridine-2-carboxylate
CID 81315833
hexyl 1-methylindole-3-carboxylate
CID 135057842
propyl isoquinoline-3-carboxylate
CID 162715167
butyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate
CID 15503762
butyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10401564
3-butoxy-4-hydroxy-1-methylquinolin-2-one
CID 140995416
ethyl 5-methylpyrazino[2,3-b]indole-3-carboxylate
CID 177421986

Frequently Asked Questions

What is the IUPAC name of butyl 5-methylpyrido[4,3-b]indole-3-carboxylate?
The IUPAC name of butyl 5-methylpyrido[4,3-b]indole-3-carboxylate (CID 102310229) is butyl 5-methylpyrido[4,3-b]indole-3-carboxylate.
What is the SMILES notation for butyl 5-methylpyrido[4,3-b]indole-3-carboxylate?
The canonical SMILES for butyl 5-methylpyrido[4,3-b]indole-3-carboxylate is CCCCOC(=O)c1cc2c(cn1)c1ccccc1n2C.
What is the InChIKey of butyl 5-methylpyrido[4,3-b]indole-3-carboxylate?
The InChIKey is GKWPMZPCBASPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-3-4-9-21-17(20)14-10-16-13(11-18-14)12-7-5-6-8-15(12)19(16)2/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of butyl 5-methylpyrido[4,3-b]indole-3-carboxylate?
butyl 5-methylpyrido[4,3-b]indole-3-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-methylpyrido[4,3-b]indole-3-carboxylate is sourced from PubChem (CID 102310229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).