(3S)-6-bromo-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one

C12H12BrNO2 — CID 125477155

IUPAC(3S)-6-bromo-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one
SMILESC=CC[C@@]1(O)C(=O)N(C)c2cc(Br)ccc21
InChIInChI=1S/C12H12BrNO2/c1-3-6-12(16)9-5-4-8(13)7-10(9)14(2)11(12)15/h3-5,7,16H,1,6H2,2H3/t12-/m0/s1
InChIKeyZQRTZIAVRYVEFR-LBPRGKRZSA-N
MW282.14 g/mol
LogP2.19
Rot. Bonds2

About (3S)-6-bromo-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one

(3S)-6-bromo-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one (PubChem CID 125477155) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is (3S)-6-bromo-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one.

Molecular Properties

Compound Name(3S)-6-bromo-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one
PubChem CID125477155
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name(3S)-6-bromo-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one
SMILESC=CC[C@@]1(O)C(=O)N(C)c2cc(Br)ccc21
InChIInChI=1S/C12H12BrNO2/c1-3-6-12(16)9-5-4-8(13)7-10(9)14(2)11(12)15/h3-5,7,16H,1,6H2,2H3/t12-/m0/s1
InChIKeyZQRTZIAVRYVEFR-LBPRGKRZSA-N
XLogP2.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-bromo-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one?
The IUPAC name of (3S)-6-bromo-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one (CID 125477155) is (3S)-6-bromo-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one.
What is the SMILES notation for (3S)-6-bromo-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one?
The canonical SMILES for (3S)-6-bromo-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one is C=CC[C@@]1(O)C(=O)N(C)c2cc(Br)ccc21.
What is the InChIKey of (3S)-6-bromo-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one?
The InChIKey is ZQRTZIAVRYVEFR-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-3-6-12(16)9-5-4-8(13)7-10(9)14(2)11(12)15/h3-5,7,16H,1,6H2,2H3/t12-/m0/s1.
What are the key properties of (3S)-6-bromo-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one?
(3S)-6-bromo-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one has a molecular weight of 282.14 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-bromo-3-hydroxy-1-methyl-3-prop-2-enylindol-2-one is sourced from PubChem (CID 125477155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).