tert-butyl 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C16H19ClN2O2 — CID 68760885

IUPACtert-butyl 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C16H19ClN2O2/c1-16(2,3)21-15(20)19-7-6-11-12-8-10(17)4-5-13(12)18-14(11)9-19/h4-5,8,18H,6-7,9H2,1-3H3
InChIKeyOMFUDSJDBQXAKT-UHFFFAOYSA-N
MW306.79 g/mol
LogP4.11
Rot. Bonds

About tert-butyl 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

tert-butyl 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 68760885) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is tert-butyl 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID68760885
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Nametert-butyl 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C16H19ClN2O2/c1-16(2,3)21-15(20)19-7-6-11-12-8-10(17)4-5-13(12)18-14(11)9-19/h4-5,8,18H,6-7,9H2,1-3H3
InChIKeyOMFUDSJDBQXAKT-UHFFFAOYSA-N
XLogP4.11
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 68760885) is tert-butyl 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1.
What is the InChIKey of tert-butyl 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is OMFUDSJDBQXAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-16(2,3)21-15(20)19-7-6-11-12-8-10(17)4-5-13(12)18-14(11)9-19/h4-5,8,18H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
tert-butyl 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 306.79 g/mol, XLogP of 4.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 68760885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).