[(2S)-1-(5-chloro-6-fluoroindol-1-yl)propan-2-yl] methanesulfonate

C12H13ClFNO3S — CID 10686051

IUPAC[(2S)-1-(5-chloro-6-fluoroindol-1-yl)propan-2-yl] methanesulfonate
SMILESC[C@@H](Cn1ccc2cc(Cl)c(F)cc21)OS(C)(=O)=O
InChIInChI=1S/C12H13ClFNO3S/c1-8(18-19(2,16)17)7-15-4-3-9-5-10(13)11(14)6-12(9)15/h3-6,8H,7H2,1-2H3/t8-/m0/s1
InChIKeyIMTXNFZMQXDLAO-QMMMGPOBSA-N
MW305.76 g/mol
LogP2.80
Rot. Bonds4

About [(2S)-1-(5-chloro-6-fluoroindol-1-yl)propan-2-yl] methanesulfonate

[(2S)-1-(5-chloro-6-fluoroindol-1-yl)propan-2-yl] methanesulfonate (PubChem CID 10686051) has the molecular formula C12H13ClFNO3S and a molecular weight of 305.76 g/mol. Its IUPAC name is [(2S)-1-(5-chloro-6-fluoroindol-1-yl)propan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-1-(5-chloro-6-fluoroindol-1-yl)propan-2-yl] methanesulfonate
PubChem CID10686051
Molecular FormulaC12H13ClFNO3S
Molecular Weight305.76 g/mol
Exact Mass305.03
IUPAC Name[(2S)-1-(5-chloro-6-fluoroindol-1-yl)propan-2-yl] methanesulfonate
SMILESC[C@@H](Cn1ccc2cc(Cl)c(F)cc21)OS(C)(=O)=O
InChIInChI=1S/C12H13ClFNO3S/c1-8(18-19(2,16)17)7-15-4-3-9-5-10(13)11(14)6-12(9)15/h3-6,8H,7H2,1-2H3/t8-/m0/s1
InChIKeyIMTXNFZMQXDLAO-QMMMGPOBSA-N
XLogP2.80
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-methoxyindol-1-yl)propan-2-yl methanesulfonate
CID 10684389
[(2R)-1-(6-bromoindol-1-yl)propan-2-yl] methanesulfonate
CID 57017377
1-[(2R)-2-azidopropyl]-5,6-difluoroindole
CID 10657439
5-fluoro-1-(2-methylpropyl)indole-6-carboxylic acid
CID 171845746
(2S)-1-(6-chloroindol-1-yl)propan-2-ol
CID 70160052
3-(5-chloroindol-1-yl)-2-methylpropanamide
CID 116623102
5-fluoro-1-(2-methylpropyl)-6-prop-1-en-2-ylindole
CID 169304667
1-[(2S)-2-azidopropyl]-5-fluoro-6-propan-2-ylindole
CID 54453742
5-chloro-6-(2,2-difluoroethoxy)-1-ethylindole
CID 161495198
(2S)-1-(5-fluoroindol-1-yl)propan-2-ol
CID 54045711
1-(6-fluoroindol-1-yl)propan-2-ol
CID 10488020
1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate
CID 58532496

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-chloro-6-fluoroindol-1-yl)propan-2-yl] methanesulfonate?
The IUPAC name of [(2S)-1-(5-chloro-6-fluoroindol-1-yl)propan-2-yl] methanesulfonate (CID 10686051) is [(2S)-1-(5-chloro-6-fluoroindol-1-yl)propan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S)-1-(5-chloro-6-fluoroindol-1-yl)propan-2-yl] methanesulfonate?
The canonical SMILES for [(2S)-1-(5-chloro-6-fluoroindol-1-yl)propan-2-yl] methanesulfonate is C[C@@H](Cn1ccc2cc(Cl)c(F)cc21)OS(C)(=O)=O.
What is the InChIKey of [(2S)-1-(5-chloro-6-fluoroindol-1-yl)propan-2-yl] methanesulfonate?
The InChIKey is IMTXNFZMQXDLAO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13ClFNO3S/c1-8(18-19(2,16)17)7-15-4-3-9-5-10(13)11(14)6-12(9)15/h3-6,8H,7H2,1-2H3/t8-/m0/s1.
What are the key properties of [(2S)-1-(5-chloro-6-fluoroindol-1-yl)propan-2-yl] methanesulfonate?
[(2S)-1-(5-chloro-6-fluoroindol-1-yl)propan-2-yl] methanesulfonate has a molecular weight of 305.76 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-chloro-6-fluoroindol-1-yl)propan-2-yl] methanesulfonate is sourced from PubChem (CID 10686051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).