ethyl (1R,2S,3R)-6'-bromo-3-(difluoromethyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate

C15H14BrF2NO3 — CID 177437506

IUPACethyl (1R,2S,3R)-6'-bromo-3-(difluoromethyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(F)F)[C@@]12C(=O)N(C)c1cc(Br)ccc12
InChIInChI=1S/C15H14BrF2NO3/c1-3-22-13(20)11-10(12(17)18)15(11)8-5-4-7(16)6-9(8)19(2)14(15)21/h4-6,10-12H,3H2,1-2H3/t10-,11-,15+/m0/s1
InChIKeyLGKZGTZSPDRTSN-ZIBATOQPSA-N
MW374.18 g/mol
LogP2.74
Rot. Bonds3

About ethyl (1R,2S,3R)-6'-bromo-3-(difluoromethyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate

ethyl (1R,2S,3R)-6'-bromo-3-(difluoromethyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate (PubChem CID 177437506) has the molecular formula C15H14BrF2NO3 and a molecular weight of 374.18 g/mol. Its IUPAC name is ethyl (1R,2S,3R)-6'-bromo-3-(difluoromethyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3R)-6'-bromo-3-(difluoromethyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
PubChem CID177437506
Molecular FormulaC15H14BrF2NO3
Molecular Weight374.18 g/mol
Exact Mass373.01
IUPAC Nameethyl (1R,2S,3R)-6'-bromo-3-(difluoromethyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(F)F)[C@@]12C(=O)N(C)c1cc(Br)ccc12
InChIInChI=1S/C15H14BrF2NO3/c1-3-22-13(20)11-10(12(17)18)15(11)8-5-4-7(16)6-9(8)19(2)14(15)21/h4-6,10-12H,3H2,1-2H3/t10-,11-,15+/m0/s1
InChIKeyLGKZGTZSPDRTSN-ZIBATOQPSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.18
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3R)-6'-bromo-3-(difluoromethyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate?
The IUPAC name of ethyl (1R,2S,3R)-6'-bromo-3-(difluoromethyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate (CID 177437506) is ethyl (1R,2S,3R)-6'-bromo-3-(difluoromethyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3R)-6'-bromo-3-(difluoromethyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,3R)-6'-bromo-3-(difluoromethyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(F)F)[C@@]12C(=O)N(C)c1cc(Br)ccc12.
What is the InChIKey of ethyl (1R,2S,3R)-6'-bromo-3-(difluoromethyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate?
The InChIKey is LGKZGTZSPDRTSN-ZIBATOQPSA-N. The full InChI is InChI=1S/C15H14BrF2NO3/c1-3-22-13(20)11-10(12(17)18)15(11)8-5-4-7(16)6-9(8)19(2)14(15)21/h4-6,10-12H,3H2,1-2H3/t10-,11-,15+/m0/s1.
What are the key properties of ethyl (1R,2S,3R)-6'-bromo-3-(difluoromethyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate?
ethyl (1R,2S,3R)-6'-bromo-3-(difluoromethyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate has a molecular weight of 374.18 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3R)-6'-bromo-3-(difluoromethyl)-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate is sourced from PubChem (CID 177437506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).