tert-butyl 6-chloro-5-fluoro-2,3-dimethylindole-1-carboxylate

C15H17ClFNO2 — CID 138984372

IUPACtert-butyl 6-chloro-5-fluoro-2,3-dimethylindole-1-carboxylate
SMILESCc1c(C)n(C(=O)OC(C)(C)C)c2cc(Cl)c(F)cc12
InChIInChI=1S/C15H17ClFNO2/c1-8-9(2)18(14(19)20-15(3,4)5)13-7-11(16)12(17)6-10(8)13/h6-7H,1-5H3
InChIKeyCKQICJZCUJOPFR-UHFFFAOYSA-N
MW297.76 g/mol
LogP4.83
Rot. Bonds

About tert-butyl 6-chloro-5-fluoro-2,3-dimethylindole-1-carboxylate

tert-butyl 6-chloro-5-fluoro-2,3-dimethylindole-1-carboxylate (PubChem CID 138984372) has the molecular formula C15H17ClFNO2 and a molecular weight of 297.76 g/mol. Its IUPAC name is tert-butyl 6-chloro-5-fluoro-2,3-dimethylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-5-fluoro-2,3-dimethylindole-1-carboxylate
PubChem CID138984372
Molecular FormulaC15H17ClFNO2
Molecular Weight297.76 g/mol
Exact Mass297.09
IUPAC Nametert-butyl 6-chloro-5-fluoro-2,3-dimethylindole-1-carboxylate
SMILESCc1c(C)n(C(=O)OC(C)(C)C)c2cc(Cl)c(F)cc12
InChIInChI=1S/C15H17ClFNO2/c1-8-9(2)18(14(19)20-15(3,4)5)13-7-11(16)12(17)6-10(8)13/h6-7H,1-5H3
InChIKeyCKQICJZCUJOPFR-UHFFFAOYSA-N
XLogP4.83
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-Dimethylethyl) 2-borono-4-chloro-1H-indole-1-carboxylate
CID 11033775
tert-Butyl 2-(4-fluorophenyl)-1H-indole-1-carboxylate
CID 11602041
Tert-butyl 5-fluoro-2-methylindole-1-carboxylate
CID 21874620
N-boc-2-trifluoromethylindole
CID 51351062
1H-Indole-1-carboxylic acid, 2-methyl-, 1,1-dimethylethyl ester
CID 11401996
tert-butyl 2-butyl-1H-indole-1-carboxylate
CID 12082618
Tert-butyl 1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 13429986
tert-butyl 2,3-dimethyl-1H-indole-1-carboxylate
CID 13429993
2-chloro-9H-carbazole-9-carbonyl chloride
CID 165885663
Ethyl 2-butyl-6-fluoroindole-1-carboxylate
CID 102168540
Tert-butyl 2-decyl-5-fluoroindole-1-carboxylate
CID 102204317
tert-butyl 3-fluoro-9H-carbazole-9-carboxylate
CID 129986987

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-5-fluoro-2,3-dimethylindole-1-carboxylate?
The IUPAC name of tert-butyl 6-chloro-5-fluoro-2,3-dimethylindole-1-carboxylate (CID 138984372) is tert-butyl 6-chloro-5-fluoro-2,3-dimethylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-5-fluoro-2,3-dimethylindole-1-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-5-fluoro-2,3-dimethylindole-1-carboxylate is Cc1c(C)n(C(=O)OC(C)(C)C)c2cc(Cl)c(F)cc12.
What is the InChIKey of tert-butyl 6-chloro-5-fluoro-2,3-dimethylindole-1-carboxylate?
The InChIKey is CKQICJZCUJOPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO2/c1-8-9(2)18(14(19)20-15(3,4)5)13-7-11(16)12(17)6-10(8)13/h6-7H,1-5H3.
What are the key properties of tert-butyl 6-chloro-5-fluoro-2,3-dimethylindole-1-carboxylate?
tert-butyl 6-chloro-5-fluoro-2,3-dimethylindole-1-carboxylate has a molecular weight of 297.76 g/mol, XLogP of 4.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-5-fluoro-2,3-dimethylindole-1-carboxylate is sourced from PubChem (CID 138984372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).