[(2R)-1-(6-bromoindol-1-yl)propan-2-yl] methanesulfonate

C12H14BrNO3S — CID 57017377

IUPAC[(2R)-1-(6-bromoindol-1-yl)propan-2-yl] methanesulfonate
SMILESC[C@H](Cn1ccc2ccc(Br)cc21)OS(C)(=O)=O
InChIInChI=1S/C12H14BrNO3S/c1-9(17-18(2,15)16)8-14-6-5-10-3-4-11(13)7-12(10)14/h3-7,9H,8H2,1-2H3/t9-/m1/s1
InChIKeyJDAONMVQTWJXFL-SECBINFHSA-N
MW332.22 g/mol
LogP2.77
Rot. Bonds4

About [(2R)-1-(6-bromoindol-1-yl)propan-2-yl] methanesulfonate

[(2R)-1-(6-bromoindol-1-yl)propan-2-yl] methanesulfonate (PubChem CID 57017377) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is [(2R)-1-(6-bromoindol-1-yl)propan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-1-(6-bromoindol-1-yl)propan-2-yl] methanesulfonate
PubChem CID57017377
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name[(2R)-1-(6-bromoindol-1-yl)propan-2-yl] methanesulfonate
SMILESC[C@H](Cn1ccc2ccc(Br)cc21)OS(C)(=O)=O
InChIInChI=1S/C12H14BrNO3S/c1-9(17-18(2,15)16)8-14-6-5-10-3-4-11(13)7-12(10)14/h3-7,9H,8H2,1-2H3/t9-/m1/s1
InChIKeyJDAONMVQTWJXFL-SECBINFHSA-N
XLogP2.77
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.77
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
[(2S)-1-(5-chloro-6-fluoroindol-1-yl)propan-2-yl] methanesulfonate
CID 10686051
6-bromo-1-(2-methylsulfonylethyl)indole
CID 116621937
(2R)-1-(6-bromoindol-1-yl)-N,N-dimethylpropan-2-amine
CID 57060481
6-bromo-1-(3-methylsulfonylpropyl)indole
CID 116621947
6-bromo-1-(3-methylbutyl)indole
CID 116621828
1-(6-bromoindol-1-yl)butan-2-one
CID 62039344
(Z)-2-[1-amino-2-(6-bromoindol-1-yl)ethyl]but-2-enedioic acid
CID 22612747
2-(6-bromoindol-1-yl)-N-(3-methylbutan-2-yl)acetamide
CID 116621827
1-(6-bromoindol-1-yl)-3-methoxypropan-2-one
CID 107507742
6-bromo-1-(2-fluoroethyl)indole
CID 116622037
2-[[2-(6-bromoindol-1-yl)acetyl]amino]-3-methylpentanoic acid
CID 75117800

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-bromoindol-1-yl)propan-2-yl] methanesulfonate?
The IUPAC name of [(2R)-1-(6-bromoindol-1-yl)propan-2-yl] methanesulfonate (CID 57017377) is [(2R)-1-(6-bromoindol-1-yl)propan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R)-1-(6-bromoindol-1-yl)propan-2-yl] methanesulfonate?
The canonical SMILES for [(2R)-1-(6-bromoindol-1-yl)propan-2-yl] methanesulfonate is C[C@H](Cn1ccc2ccc(Br)cc21)OS(C)(=O)=O.
What is the InChIKey of [(2R)-1-(6-bromoindol-1-yl)propan-2-yl] methanesulfonate?
The InChIKey is JDAONMVQTWJXFL-SECBINFHSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-9(17-18(2,15)16)8-14-6-5-10-3-4-11(13)7-12(10)14/h3-7,9H,8H2,1-2H3/t9-/m1/s1.
What are the key properties of [(2R)-1-(6-bromoindol-1-yl)propan-2-yl] methanesulfonate?
[(2R)-1-(6-bromoindol-1-yl)propan-2-yl] methanesulfonate has a molecular weight of 332.22 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(6-bromoindol-1-yl)propan-2-yl] methanesulfonate is sourced from PubChem (CID 57017377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).