9-O-tert-butyl 3-O-methyl pyrido[3,4-b]indole-3,9-dicarboxylate

C18H18N2O4 — CID 16742214

IUPAC9-O-tert-butyl 3-O-methyl pyrido[3,4-b]indole-3,9-dicarboxylate
SMILESCOC(=O)c1cc2c3ccccc3n(C(=O)OC(C)(C)C)c2cn1
InChIInChI=1S/C18H18N2O4/c1-18(2,3)24-17(22)20-14-8-6-5-7-11(14)12-9-13(16(21)23-4)19-10-15(12)20/h5-10H,1-4H3
InChIKeyBWKSIMXLMMERQB-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.76
Rot. Bonds1

About 9-O-tert-butyl 3-O-methyl pyrido[3,4-b]indole-3,9-dicarboxylate

9-O-tert-butyl 3-O-methyl pyrido[3,4-b]indole-3,9-dicarboxylate (PubChem CID 16742214) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 9-O-tert-butyl 3-O-methyl pyrido[3,4-b]indole-3,9-dicarboxylate.

Molecular Properties

Compound Name9-O-tert-butyl 3-O-methyl pyrido[3,4-b]indole-3,9-dicarboxylate
PubChem CID16742214
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name9-O-tert-butyl 3-O-methyl pyrido[3,4-b]indole-3,9-dicarboxylate
SMILESCOC(=O)c1cc2c3ccccc3n(C(=O)OC(C)(C)C)c2cn1
InChIInChI=1S/C18H18N2O4/c1-18(2,3)24-17(22)20-14-8-6-5-7-11(14)12-9-13(16(21)23-4)19-10-15(12)20/h5-10H,1-4H3
InChIKeyBWKSIMXLMMERQB-UHFFFAOYSA-N
XLogP3.76
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
Propyl beta-carboline-3-carboxylate
CID 123662
9H-Pyrido(3,4-b)indole-3-carboxylic acid
CID 173262
Methyl 1-methyl-9H-pyrido(3,4-b)indole-3-carboxylate
CID 5291723
1,1-Dimethylethyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 124514
Nbbcc
CID 128618
ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037317
Methyl 5-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]pyridine-2-carboxylate
CID 44143525
4-Methoxymethyl-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 13041786
Methyl 9H-pyrido(3,4-b)indole-1-carboxylate
CID 597266
sec-butyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 14151061

Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 3-O-methyl pyrido[3,4-b]indole-3,9-dicarboxylate?
The IUPAC name of 9-O-tert-butyl 3-O-methyl pyrido[3,4-b]indole-3,9-dicarboxylate (CID 16742214) is 9-O-tert-butyl 3-O-methyl pyrido[3,4-b]indole-3,9-dicarboxylate.
What is the SMILES notation for 9-O-tert-butyl 3-O-methyl pyrido[3,4-b]indole-3,9-dicarboxylate?
The canonical SMILES for 9-O-tert-butyl 3-O-methyl pyrido[3,4-b]indole-3,9-dicarboxylate is COC(=O)c1cc2c3ccccc3n(C(=O)OC(C)(C)C)c2cn1.
What is the InChIKey of 9-O-tert-butyl 3-O-methyl pyrido[3,4-b]indole-3,9-dicarboxylate?
The InChIKey is BWKSIMXLMMERQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-18(2,3)24-17(22)20-14-8-6-5-7-11(14)12-9-13(16(21)23-4)19-10-15(12)20/h5-10H,1-4H3.
What are the key properties of 9-O-tert-butyl 3-O-methyl pyrido[3,4-b]indole-3,9-dicarboxylate?
9-O-tert-butyl 3-O-methyl pyrido[3,4-b]indole-3,9-dicarboxylate has a molecular weight of 326.35 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 3-O-methyl pyrido[3,4-b]indole-3,9-dicarboxylate is sourced from PubChem (CID 16742214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).