tert-butyl 6-chloro-8-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

C17H20ClFN2O2 — CID 69192132

IUPACtert-butyl 6-chloro-8-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCc1c(F)cc(Cl)c2[nH]c3c(c12)CN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C17H20ClFN2O2/c1-9-12(19)7-11(18)15-14(9)10-8-21(6-5-13(10)20-15)16(22)23-17(2,3)4/h7,20H,5-6,8H2,1-4H3
InChIKeyTZMLMOMNDZZTQQ-UHFFFAOYSA-N
MW338.81 g/mol
LogP4.56
Rot. Bonds

About tert-butyl 6-chloro-8-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

tert-butyl 6-chloro-8-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (PubChem CID 69192132) has the molecular formula C17H20ClFN2O2 and a molecular weight of 338.81 g/mol. Its IUPAC name is tert-butyl 6-chloro-8-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-8-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
PubChem CID69192132
Molecular FormulaC17H20ClFN2O2
Molecular Weight338.81 g/mol
Exact Mass338.12
IUPAC Nametert-butyl 6-chloro-8-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCc1c(F)cc(Cl)c2[nH]c3c(c12)CN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C17H20ClFN2O2/c1-9-12(19)7-11(18)15-14(9)10-8-21(6-5-13(10)20-15)16(22)23-17(2,3)4/h7,20H,5-6,8H2,1-4H3
InChIKeyTZMLMOMNDZZTQQ-UHFFFAOYSA-N
XLogP4.56
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze tert-butyl 6-chloro-8-fluoro-9-methyl-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-chloro-8-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 6-chloro-8-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (CID 69192132) is tert-butyl 6-chloro-8-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-8-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-8-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is Cc1c(F)cc(Cl)c2[nH]c3c(c12)CN(C(=O)OC(C)(C)C)CC3.
What is the InChIKey of tert-butyl 6-chloro-8-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The InChIKey is TZMLMOMNDZZTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O2/c1-9-12(19)7-11(18)15-14(9)10-8-21(6-5-13(10)20-15)16(22)23-17(2,3)4/h7,20H,5-6,8H2,1-4H3.
What are the key properties of tert-butyl 6-chloro-8-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
tert-butyl 6-chloro-8-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate has a molecular weight of 338.81 g/mol, XLogP of 4.56, 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-8-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 69192132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).