(3S)-3-amino-4-bromo-3-(2-hydroxyethyl)-1-methylindol-2-one

C11H13BrN2O2 — CID 155760181

IUPAC(3S)-3-amino-4-bromo-3-(2-hydroxyethyl)-1-methylindol-2-one
SMILESCN1C(=O)[C@](N)(CCO)c2c(Br)cccc21
InChIInChI=1S/C11H13BrN2O2/c1-14-8-4-2-3-7(12)9(8)11(13,5-6-15)10(14)16/h2-4,15H,5-6,13H2,1H3/t11-/m0/s1
InChIKeyQKYXNQWIRBCESS-NSHDSACASA-N
MW285.14 g/mol
LogP0.96
Rot. Bonds2

About (3S)-3-amino-4-bromo-3-(2-hydroxyethyl)-1-methylindol-2-one

(3S)-3-amino-4-bromo-3-(2-hydroxyethyl)-1-methylindol-2-one (PubChem CID 155760181) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is (3S)-3-amino-4-bromo-3-(2-hydroxyethyl)-1-methylindol-2-one.

Molecular Properties

Compound Name(3S)-3-amino-4-bromo-3-(2-hydroxyethyl)-1-methylindol-2-one
PubChem CID155760181
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name(3S)-3-amino-4-bromo-3-(2-hydroxyethyl)-1-methylindol-2-one
SMILESCN1C(=O)[C@](N)(CCO)c2c(Br)cccc21
InChIInChI=1S/C11H13BrN2O2/c1-14-8-4-2-3-7(12)9(8)11(13,5-6-15)10(14)16/h2-4,15H,5-6,13H2,1H3/t11-/m0/s1
InChIKeyQKYXNQWIRBCESS-NSHDSACASA-N
XLogP0.96
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-bromo-3-(2-hydroxyethyl)-1-methylindol-2-one?
The IUPAC name of (3S)-3-amino-4-bromo-3-(2-hydroxyethyl)-1-methylindol-2-one (CID 155760181) is (3S)-3-amino-4-bromo-3-(2-hydroxyethyl)-1-methylindol-2-one.
What is the SMILES notation for (3S)-3-amino-4-bromo-3-(2-hydroxyethyl)-1-methylindol-2-one?
The canonical SMILES for (3S)-3-amino-4-bromo-3-(2-hydroxyethyl)-1-methylindol-2-one is CN1C(=O)[C@](N)(CCO)c2c(Br)cccc21.
What is the InChIKey of (3S)-3-amino-4-bromo-3-(2-hydroxyethyl)-1-methylindol-2-one?
The InChIKey is QKYXNQWIRBCESS-NSHDSACASA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-14-8-4-2-3-7(12)9(8)11(13,5-6-15)10(14)16/h2-4,15H,5-6,13H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-amino-4-bromo-3-(2-hydroxyethyl)-1-methylindol-2-one?
(3S)-3-amino-4-bromo-3-(2-hydroxyethyl)-1-methylindol-2-one has a molecular weight of 285.14 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-bromo-3-(2-hydroxyethyl)-1-methylindol-2-one is sourced from PubChem (CID 155760181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).