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

C16H18ClFN2O2 — CID 139316606

IUPACtert-butyl 6-chloro-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3c(Cl)c(F)ccc3c2C1
InChIInChI=1S/C16H18ClFN2O2/c1-16(2,3)22-15(21)20-7-6-12-10(8-20)9-4-5-11(18)13(17)14(9)19-12/h4-5,19H,6-8H2,1-3H3
InChIKeyODRBEFCEGQERTH-UHFFFAOYSA-N
MW324.78 g/mol
LogP4.25
Rot. Bonds

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

tert-butyl 6-chloro-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (PubChem CID 139316606) has the molecular formula C16H18ClFN2O2 and a molecular weight of 324.78 g/mol. Its IUPAC name is tert-butyl 6-chloro-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
PubChem CID139316606
Molecular FormulaC16H18ClFN2O2
Molecular Weight324.78 g/mol
Exact Mass324.10
IUPAC Nametert-butyl 6-chloro-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3c(Cl)c(F)ccc3c2C1
InChIInChI=1S/C16H18ClFN2O2/c1-16(2,3)22-15(21)20-7-6-12-10(8-20)9-4-5-11(18)13(17)14(9)19-12/h4-5,19H,6-8H2,1-3H3
InChIKeyODRBEFCEGQERTH-UHFFFAOYSA-N
XLogP4.25
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.78
LogP ≤ 54.25
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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Related Compounds

1-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone
CID 29133832
US11142526, Example 110
CID 137532995
US11142526, Example 48
CID 137533061
US11142526, Example 224
CID 137533215
1-[(1R)-6-chloro-7-fluoro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034421
Ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11234128
Ethyl 6-chloro-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11486060
Ethyl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888013
Ethyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888151
Ethyl 1-benzyl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888164
Ethyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888344
Ethyl 6-chloro-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 6-chloro-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (CID 139316606) is tert-butyl 6-chloro-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]c3c(Cl)c(F)ccc3c2C1.
What is the InChIKey of tert-butyl 6-chloro-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The InChIKey is ODRBEFCEGQERTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O2/c1-16(2,3)22-15(21)20-7-6-12-10(8-20)9-4-5-11(18)13(17)14(9)19-12/h4-5,19H,6-8H2,1-3H3.
What are the key properties of tert-butyl 6-chloro-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
tert-butyl 6-chloro-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate has a molecular weight of 324.78 g/mol, XLogP of 4.25, 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-7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 139316606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).