2-O-tert-butyl 8-O-methyl pyrido[4,3-b]indole-2,8-dicarboxylate

C18H18N2O4 — CID 141155305

IUPAC2-O-tert-butyl 8-O-methyl pyrido[4,3-b]indole-2,8-dicarboxylate
SMILESCOC(=O)c1ccc2nc3ccn(C(=O)OC(C)(C)C)cc-3c2c1
InChIInChI=1S/C18H18N2O4/c1-18(2,3)24-17(22)20-8-7-15-13(10-20)12-9-11(16(21)23-4)5-6-14(12)19-15/h5-10H,1-4H3
InChIKeyFLYPUULSVAYETP-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.71
Rot. Bonds1

About 2-O-tert-butyl 8-O-methyl pyrido[4,3-b]indole-2,8-dicarboxylate

2-O-tert-butyl 8-O-methyl pyrido[4,3-b]indole-2,8-dicarboxylate (PubChem CID 141155305) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-O-tert-butyl 8-O-methyl pyrido[4,3-b]indole-2,8-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 8-O-methyl pyrido[4,3-b]indole-2,8-dicarboxylate
PubChem CID141155305
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name2-O-tert-butyl 8-O-methyl pyrido[4,3-b]indole-2,8-dicarboxylate
SMILESCOC(=O)c1ccc2nc3ccn(C(=O)OC(C)(C)C)cc-3c2c1
InChIInChI=1S/C18H18N2O4/c1-18(2,3)24-17(22)20-8-7-15-13(10-20)12-9-11(16(21)23-4)5-6-14(12)19-15/h5-10H,1-4H3
InChIKeyFLYPUULSVAYETP-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-O-tert-butyl 8-O-methyl pyrido[4,3-b]indole-2,8-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl pyrido[3,4-b]indole-2-carboxylate
CID 143173317
methyl 3-tert-butyl-2H-indazole-5-carboxylate
CID 59436662
1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate
CID 162068541
1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate
CID 7127827
1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride
CID 18526246
methyl 2-cyclopropyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-5-carboxylate
CID 126617375
methyl 2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]indazole-5-carboxylate
CID 176886480
methyl 3,4-ditert-butylbenzoate
CID 14173309
1-O-tert-butyl 5-O-methyl 3-(fluorooxymethylamino)indazole-1,5-dicarboxylate
CID 138644315
methyl 3-fluoro-4-(5-fluoro-6-methoxyquinolin-2-yl)benzoate
CID 66980053
1-O-tert-butyl 2-O-ethyl 5-O-methyl 3-aminoindole-1,2,5-tricarboxylate
CID 171805338
tert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate
CID 10821751

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 8-O-methyl pyrido[4,3-b]indole-2,8-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 8-O-methyl pyrido[4,3-b]indole-2,8-dicarboxylate (CID 141155305) is 2-O-tert-butyl 8-O-methyl pyrido[4,3-b]indole-2,8-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 8-O-methyl pyrido[4,3-b]indole-2,8-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 8-O-methyl pyrido[4,3-b]indole-2,8-dicarboxylate is COC(=O)c1ccc2nc3ccn(C(=O)OC(C)(C)C)cc-3c2c1.
What is the InChIKey of 2-O-tert-butyl 8-O-methyl pyrido[4,3-b]indole-2,8-dicarboxylate?
The InChIKey is FLYPUULSVAYETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-18(2,3)24-17(22)20-8-7-15-13(10-20)12-9-11(16(21)23-4)5-6-14(12)19-15/h5-10H,1-4H3.
What are the key properties of 2-O-tert-butyl 8-O-methyl pyrido[4,3-b]indole-2,8-dicarboxylate?
2-O-tert-butyl 8-O-methyl pyrido[4,3-b]indole-2,8-dicarboxylate has a molecular weight of 326.35 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 8-O-methyl pyrido[4,3-b]indole-2,8-dicarboxylate is sourced from PubChem (CID 141155305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).