ethyl (2S)-4,5-difluoro-2,3-dihydro-1H-indole-2-carboxylate

C11H11F2NO2 — CID 125113152

IUPACethyl (2S)-4,5-difluoro-2,3-dihydro-1H-indole-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2c(ccc(F)c2F)N1
InChIInChI=1S/C11H11F2NO2/c1-2-16-11(15)9-5-6-8(14-9)4-3-7(12)10(6)13/h3-4,9,14H,2,5H2,1H3/t9-/m0/s1
InChIKeyKHLKWRTXCQDCFS-VIFPVBQESA-N
MW227.21 g/mol
LogP1.86
Rot. Bonds2

About ethyl (2S)-4,5-difluoro-2,3-dihydro-1H-indole-2-carboxylate

ethyl (2S)-4,5-difluoro-2,3-dihydro-1H-indole-2-carboxylate (PubChem CID 125113152) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is ethyl (2S)-4,5-difluoro-2,3-dihydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4,5-difluoro-2,3-dihydro-1H-indole-2-carboxylate
PubChem CID125113152
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Nameethyl (2S)-4,5-difluoro-2,3-dihydro-1H-indole-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2c(ccc(F)c2F)N1
InChIInChI=1S/C11H11F2NO2/c1-2-16-11(15)9-5-6-8(14-9)4-3-7(12)10(6)13/h3-4,9,14H,2,5H2,1H3/t9-/m0/s1
InChIKeyKHLKWRTXCQDCFS-VIFPVBQESA-N
XLogP1.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4,5-difluoro-2,3-dihydro-1H-indole-2-carboxylate?
The IUPAC name of ethyl (2S)-4,5-difluoro-2,3-dihydro-1H-indole-2-carboxylate (CID 125113152) is ethyl (2S)-4,5-difluoro-2,3-dihydro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl (2S)-4,5-difluoro-2,3-dihydro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl (2S)-4,5-difluoro-2,3-dihydro-1H-indole-2-carboxylate is CCOC(=O)[C@@H]1Cc2c(ccc(F)c2F)N1.
What is the InChIKey of ethyl (2S)-4,5-difluoro-2,3-dihydro-1H-indole-2-carboxylate?
The InChIKey is KHLKWRTXCQDCFS-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11F2NO2/c1-2-16-11(15)9-5-6-8(14-9)4-3-7(12)10(6)13/h3-4,9,14H,2,5H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-4,5-difluoro-2,3-dihydro-1H-indole-2-carboxylate?
ethyl (2S)-4,5-difluoro-2,3-dihydro-1H-indole-2-carboxylate has a molecular weight of 227.21 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4,5-difluoro-2,3-dihydro-1H-indole-2-carboxylate is sourced from PubChem (CID 125113152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).