tert-butyl pyrido[3,4-b]indole-2-carboxylate

C16H16N2O2 — CID 143173317

IUPACtert-butyl pyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c3ccccc3nc-2c1
InChIInChI=1S/C16H16N2O2/c1-16(2,3)20-15(19)18-9-8-12-11-6-4-5-7-13(11)17-14(12)10-18/h4-10H,1-3H3
InChIKeyKKKLCFZDZPITIH-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.92
Rot. Bonds

About tert-butyl pyrido[3,4-b]indole-2-carboxylate

tert-butyl pyrido[3,4-b]indole-2-carboxylate (PubChem CID 143173317) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is tert-butyl pyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl pyrido[3,4-b]indole-2-carboxylate
PubChem CID143173317
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Nametert-butyl pyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c3ccccc3nc-2c1
InChIInChI=1S/C16H16N2O2/c1-16(2,3)20-15(19)18-9-8-12-11-6-4-5-7-13(11)17-14(12)10-18/h4-10H,1-3H3
InChIKeyKKKLCFZDZPITIH-UHFFFAOYSA-N
XLogP3.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl pyrido[3,4-b]indole-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl pyrido[3,4-b]indole-2-carboxylate (CID 143173317) is tert-butyl pyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl pyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl pyrido[3,4-b]indole-2-carboxylate is CC(C)(C)OC(=O)n1ccc2c3ccccc3nc-2c1.
What is the InChIKey of tert-butyl pyrido[3,4-b]indole-2-carboxylate?
The InChIKey is KKKLCFZDZPITIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-16(2,3)20-15(19)18-9-8-12-11-6-4-5-7-13(11)17-14(12)10-18/h4-10H,1-3H3.
What are the key properties of tert-butyl pyrido[3,4-b]indole-2-carboxylate?
tert-butyl pyrido[3,4-b]indole-2-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 143173317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).