1,3,3-tritert-butyl-5-chloro-6-fluoro-2H-indole

C20H31ClFN — CID 58172285

IUPAC1,3,3-tritert-butyl-5-chloro-6-fluoro-2H-indole
SMILESCC(C)(C)N1CC(C(C)(C)C)(C(C)(C)C)c2cc(Cl)c(F)cc21
InChIInChI=1S/C20H31ClFN/c1-17(2,3)20(18(4,5)6)12-23(19(7,8)9)16-11-15(22)14(21)10-13(16)20/h10-11H,12H2,1-9H3
InChIKeyXLTHETUQUBSWJF-UHFFFAOYSA-N
MW339.93 g/mol
LogP6.43
Rot. Bonds

About 1,3,3-tritert-butyl-5-chloro-6-fluoro-2H-indole

1,3,3-tritert-butyl-5-chloro-6-fluoro-2H-indole (PubChem CID 58172285) has the molecular formula C20H31ClFN and a molecular weight of 339.93 g/mol. Its IUPAC name is 1,3,3-tritert-butyl-5-chloro-6-fluoro-2H-indole.

Molecular Properties

Compound Name1,3,3-tritert-butyl-5-chloro-6-fluoro-2H-indole
PubChem CID58172285
Molecular FormulaC20H31ClFN
Molecular Weight339.93 g/mol
Exact Mass339.21
IUPAC Name1,3,3-tritert-butyl-5-chloro-6-fluoro-2H-indole
SMILESCC(C)(C)N1CC(C(C)(C)C)(C(C)(C)C)c2cc(Cl)c(F)cc21
InChIInChI=1S/C20H31ClFN/c1-17(2,3)20(18(4,5)6)12-23(19(7,8)9)16-11-15(22)14(21)10-13(16)20/h10-11H,12H2,1-9H3
InChIKeyXLTHETUQUBSWJF-UHFFFAOYSA-N
XLogP6.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.93
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,3,3-tritert-butyl-5-chloro-6-fluoro-2H-indole 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 1,3,3-tritert-butyl-5-chloro-6-fluoro-2H-indole?
The IUPAC name of 1,3,3-tritert-butyl-5-chloro-6-fluoro-2H-indole (CID 58172285) is 1,3,3-tritert-butyl-5-chloro-6-fluoro-2H-indole.
What is the SMILES notation for 1,3,3-tritert-butyl-5-chloro-6-fluoro-2H-indole?
The canonical SMILES for 1,3,3-tritert-butyl-5-chloro-6-fluoro-2H-indole is CC(C)(C)N1CC(C(C)(C)C)(C(C)(C)C)c2cc(Cl)c(F)cc21.
What is the InChIKey of 1,3,3-tritert-butyl-5-chloro-6-fluoro-2H-indole?
The InChIKey is XLTHETUQUBSWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClFN/c1-17(2,3)20(18(4,5)6)12-23(19(7,8)9)16-11-15(22)14(21)10-13(16)20/h10-11H,12H2,1-9H3.
What are the key properties of 1,3,3-tritert-butyl-5-chloro-6-fluoro-2H-indole?
1,3,3-tritert-butyl-5-chloro-6-fluoro-2H-indole has a molecular weight of 339.93 g/mol, XLogP of 6.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-tritert-butyl-5-chloro-6-fluoro-2H-indole is sourced from PubChem (CID 58172285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).