(3S)-3-amino-6-bromo-3-(hydroxymethyl)-1H-indol-2-one

C9H9BrN2O2 — CID 130970138

IUPAC(3S)-3-amino-6-bromo-3-(hydroxymethyl)-1H-indol-2-one
SMILESN[C@@]1(CO)C(=O)Nc2cc(Br)ccc21
InChIInChI=1S/C9H9BrN2O2/c10-5-1-2-6-7(3-5)12-8(14)9(6,11)4-13/h1-3,13H,4,11H2,(H,12,14)/t9-/m1/s1
InChIKeyZHDAPHIMCIBUAX-SECBINFHSA-N
MW257.09 g/mol
LogP0.55
Rot. Bonds1

About (3S)-3-amino-6-bromo-3-(hydroxymethyl)-1H-indol-2-one

(3S)-3-amino-6-bromo-3-(hydroxymethyl)-1H-indol-2-one (PubChem CID 130970138) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is (3S)-3-amino-6-bromo-3-(hydroxymethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-amino-6-bromo-3-(hydroxymethyl)-1H-indol-2-one
PubChem CID130970138
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name(3S)-3-amino-6-bromo-3-(hydroxymethyl)-1H-indol-2-one
SMILESN[C@@]1(CO)C(=O)Nc2cc(Br)ccc21
InChIInChI=1S/C9H9BrN2O2/c10-5-1-2-6-7(3-5)12-8(14)9(6,11)4-13/h1-3,13H,4,11H2,(H,12,14)/t9-/m1/s1
InChIKeyZHDAPHIMCIBUAX-SECBINFHSA-N
XLogP0.55
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-6-bromo-3-(hydroxymethyl)-1H-indol-2-one?
The IUPAC name of (3S)-3-amino-6-bromo-3-(hydroxymethyl)-1H-indol-2-one (CID 130970138) is (3S)-3-amino-6-bromo-3-(hydroxymethyl)-1H-indol-2-one.
What is the SMILES notation for (3S)-3-amino-6-bromo-3-(hydroxymethyl)-1H-indol-2-one?
The canonical SMILES for (3S)-3-amino-6-bromo-3-(hydroxymethyl)-1H-indol-2-one is N[C@@]1(CO)C(=O)Nc2cc(Br)ccc21.
What is the InChIKey of (3S)-3-amino-6-bromo-3-(hydroxymethyl)-1H-indol-2-one?
The InChIKey is ZHDAPHIMCIBUAX-SECBINFHSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c10-5-1-2-6-7(3-5)12-8(14)9(6,11)4-13/h1-3,13H,4,11H2,(H,12,14)/t9-/m1/s1.
What are the key properties of (3S)-3-amino-6-bromo-3-(hydroxymethyl)-1H-indol-2-one?
(3S)-3-amino-6-bromo-3-(hydroxymethyl)-1H-indol-2-one has a molecular weight of 257.09 g/mol, XLogP of 0.55, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-6-bromo-3-(hydroxymethyl)-1H-indol-2-one is sourced from PubChem (CID 130970138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).