tert-butyl 6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

C16H18Cl2N2O2 — CID 69192329

IUPACtert-butyl 6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2C1
InChIInChI=1S/C16H18Cl2N2O2/c1-16(2,3)22-15(21)20-7-6-12-10(8-20)9-4-5-11(17)13(18)14(9)19-12/h4-5,19H,6-8H2,1-3H3
InChIKeyVQBXTSUNEOMKFF-UHFFFAOYSA-N
MW341.24 g/mol
LogP4.77
Rot. Bonds

About tert-butyl 6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

tert-butyl 6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (PubChem CID 69192329) has the molecular formula C16H18Cl2N2O2 and a molecular weight of 341.24 g/mol. Its IUPAC name is tert-butyl 6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
PubChem CID69192329
Molecular FormulaC16H18Cl2N2O2
Molecular Weight341.24 g/mol
Exact Mass340.07
IUPAC Nametert-butyl 6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2C1
InChIInChI=1S/C16H18Cl2N2O2/c1-16(2,3)22-15(21)20-7-6-12-10(8-20)9-4-5-11(17)13(18)14(9)19-12/h4-5,19H,6-8H2,1-3H3
InChIKeyVQBXTSUNEOMKFF-UHFFFAOYSA-N
XLogP4.77
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 54.77
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 6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-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 6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (CID 69192329) is tert-butyl 6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2C1.
What is the InChIKey of tert-butyl 6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The InChIKey is VQBXTSUNEOMKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O2/c1-16(2,3)22-15(21)20-7-6-12-10(8-20)9-4-5-11(17)13(18)14(9)19-12/h4-5,19H,6-8H2,1-3H3.
What are the key properties of tert-butyl 6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
tert-butyl 6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate has a molecular weight of 341.24 g/mol, XLogP of 4.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 69192329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).