tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C16H20N2O2 — CID 18377349

IUPACtert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)18-9-8-12-11-6-4-5-7-13(11)17-14(12)10-18/h4-7,17H,8-10H2,1-3H3
InChIKeyGFJCZDJPSXKGSF-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.46
Rot. Bonds

About tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 18377349) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID18377349
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nametert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)18-9-8-12-11-6-4-5-7-13(11)17-14(12)10-18/h4-7,17H,8-10H2,1-3H3
InChIKeyGFJCZDJPSXKGSF-UHFFFAOYSA-N
XLogP3.46
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze tert-butyl 1,3,4,9-tetrahydropyrido[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

Related Compounds

Tetrahydro-beta-carboline
CID 107838
2-Methyl-1,2,3,4-tetrahydro-beta-carboline
CID 121896
4,9-Dihydro-1-methyl-3H-pyrido(3,4-b)indole
CID 160510
Neoechinulin A
CID 9996305
Luzindole
CID 122162
3-((Dimethylamino)methyl)-2-methylindole
CID 181513
Tetrahydroharmane
CID 91522
Tryprostatin B
CID 9863281
2-methyl-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indole
CID 97424
1H-Pyrido[4,3-b]indole, 2,3,4,5-tetrahydro-2,8-dimethyl-
CID 209291
1H,2H,3H,4H,5H-pyrido[4,3-b]indole
CID 723230
Deoxybrevianamide E
CID 182203

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 18377349) is tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is GFJCZDJPSXKGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)18-9-8-12-11-6-4-5-7-13(11)17-14(12)10-18/h4-7,17H,8-10H2,1-3H3.
What are the key properties of tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 18377349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).