tert-butyl 4-chloro-6-fluoro-2,3-dihydro-1H-indole-2-carboxylate

C13H15ClFNO2 — CID 165438368

IUPACtert-butyl 4-chloro-6-fluoro-2,3-dihydro-1H-indole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1Cc2c(Cl)cc(F)cc2N1
InChIInChI=1S/C13H15ClFNO2/c1-13(2,3)18-12(17)11-6-8-9(14)4-7(15)5-10(8)16-11/h4-5,11,16H,6H2,1-3H3
InChIKeyGPAKGWUCBSCARW-UHFFFAOYSA-N
MW271.72 g/mol
LogP3.16
Rot. Bonds1

About tert-butyl 4-chloro-6-fluoro-2,3-dihydro-1H-indole-2-carboxylate

tert-butyl 4-chloro-6-fluoro-2,3-dihydro-1H-indole-2-carboxylate (PubChem CID 165438368) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is tert-butyl 4-chloro-6-fluoro-2,3-dihydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-6-fluoro-2,3-dihydro-1H-indole-2-carboxylate
PubChem CID165438368
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Nametert-butyl 4-chloro-6-fluoro-2,3-dihydro-1H-indole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1Cc2c(Cl)cc(F)cc2N1
InChIInChI=1S/C13H15ClFNO2/c1-13(2,3)18-12(17)11-6-8-9(14)4-7(15)5-10(8)16-11/h4-5,11,16H,6H2,1-3H3
InChIKeyGPAKGWUCBSCARW-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-6-fluoro-2,3-dihydro-1H-indole-2-carboxylate?
The IUPAC name of tert-butyl 4-chloro-6-fluoro-2,3-dihydro-1H-indole-2-carboxylate (CID 165438368) is tert-butyl 4-chloro-6-fluoro-2,3-dihydro-1H-indole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-6-fluoro-2,3-dihydro-1H-indole-2-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-6-fluoro-2,3-dihydro-1H-indole-2-carboxylate is CC(C)(C)OC(=O)C1Cc2c(Cl)cc(F)cc2N1.
What is the InChIKey of tert-butyl 4-chloro-6-fluoro-2,3-dihydro-1H-indole-2-carboxylate?
The InChIKey is GPAKGWUCBSCARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c1-13(2,3)18-12(17)11-6-8-9(14)4-7(15)5-10(8)16-11/h4-5,11,16H,6H2,1-3H3.
What are the key properties of tert-butyl 4-chloro-6-fluoro-2,3-dihydro-1H-indole-2-carboxylate?
tert-butyl 4-chloro-6-fluoro-2,3-dihydro-1H-indole-2-carboxylate has a molecular weight of 271.72 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-6-fluoro-2,3-dihydro-1H-indole-2-carboxylate is sourced from PubChem (CID 165438368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).