methyl 2-bromo-3-[(1S,2R)-2-fluorocyclohexyl]-1H-indole-6-carboxylate

C16H17BrFNO2 — CID 66674422

IUPACmethyl 2-bromo-3-[(1S,2R)-2-fluorocyclohexyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c([C@@H]3CCCC[C@H]3F)c(Br)[nH]c2c1
InChIInChI=1S/C16H17BrFNO2/c1-21-16(20)9-6-7-11-13(8-9)19-15(17)14(11)10-4-2-3-5-12(10)18/h6-8,10,12,19H,2-5H2,1H3/t10-,12-/m1/s1
InChIKeyFQQSJXAZKIBOKN-ZYHUDNBSSA-N
MW354.22 g/mol
LogP4.71
Rot. Bonds2

About methyl 2-bromo-3-[(1S,2R)-2-fluorocyclohexyl]-1H-indole-6-carboxylate

methyl 2-bromo-3-[(1S,2R)-2-fluorocyclohexyl]-1H-indole-6-carboxylate (PubChem CID 66674422) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is methyl 2-bromo-3-[(1S,2R)-2-fluorocyclohexyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(1S,2R)-2-fluorocyclohexyl]-1H-indole-6-carboxylate
PubChem CID66674422
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC Namemethyl 2-bromo-3-[(1S,2R)-2-fluorocyclohexyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c([C@@H]3CCCC[C@H]3F)c(Br)[nH]c2c1
InChIInChI=1S/C16H17BrFNO2/c1-21-16(20)9-6-7-11-13(8-9)19-15(17)14(11)10-4-2-3-5-12(10)18/h6-8,10,12,19H,2-5H2,1H3/t10-,12-/m1/s1
InChIKeyFQQSJXAZKIBOKN-ZYHUDNBSSA-N
XLogP4.71
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(1S,2R)-2-fluorocyclohexyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-bromo-3-[(1S,2R)-2-fluorocyclohexyl]-1H-indole-6-carboxylate (CID 66674422) is methyl 2-bromo-3-[(1S,2R)-2-fluorocyclohexyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-bromo-3-[(1S,2R)-2-fluorocyclohexyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-bromo-3-[(1S,2R)-2-fluorocyclohexyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c([C@@H]3CCCC[C@H]3F)c(Br)[nH]c2c1.
What is the InChIKey of methyl 2-bromo-3-[(1S,2R)-2-fluorocyclohexyl]-1H-indole-6-carboxylate?
The InChIKey is FQQSJXAZKIBOKN-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-21-16(20)9-6-7-11-13(8-9)19-15(17)14(11)10-4-2-3-5-12(10)18/h6-8,10,12,19H,2-5H2,1H3/t10-,12-/m1/s1.
What are the key properties of methyl 2-bromo-3-[(1S,2R)-2-fluorocyclohexyl]-1H-indole-6-carboxylate?
methyl 2-bromo-3-[(1S,2R)-2-fluorocyclohexyl]-1H-indole-6-carboxylate has a molecular weight of 354.22 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(1S,2R)-2-fluorocyclohexyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 66674422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).