(2S)-3-(5-bromoindol-1-yl)propane-1,2-diol

C11H12BrNO2 — CID 66816517

IUPAC(2S)-3-(5-bromoindol-1-yl)propane-1,2-diol
SMILESOC[C@@H](O)Cn1ccc2cc(Br)ccc21
InChIInChI=1S/C11H12BrNO2/c12-9-1-2-11-8(5-9)3-4-13(11)6-10(15)7-14/h1-5,10,14-15H,6-7H2/t10-/m0/s1
InChIKeyMDLQLHBNOSIQND-JTQLQIEISA-N
MW270.13 g/mol
LogP1.76
Rot. Bonds3

About (2S)-3-(5-bromoindol-1-yl)propane-1,2-diol

(2S)-3-(5-bromoindol-1-yl)propane-1,2-diol (PubChem CID 66816517) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is (2S)-3-(5-bromoindol-1-yl)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(5-bromoindol-1-yl)propane-1,2-diol
PubChem CID66816517
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name(2S)-3-(5-bromoindol-1-yl)propane-1,2-diol
SMILESOC[C@@H](O)Cn1ccc2cc(Br)ccc21
InChIInChI=1S/C11H12BrNO2/c12-9-1-2-11-8(5-9)3-4-13(11)6-10(15)7-14/h1-5,10,14-15H,6-7H2/t10-/m0/s1
InChIKeyMDLQLHBNOSIQND-JTQLQIEISA-N
XLogP1.76
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-bromoindol-1-yl)propane-1,2-diol?
The IUPAC name of (2S)-3-(5-bromoindol-1-yl)propane-1,2-diol (CID 66816517) is (2S)-3-(5-bromoindol-1-yl)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(5-bromoindol-1-yl)propane-1,2-diol?
The canonical SMILES for (2S)-3-(5-bromoindol-1-yl)propane-1,2-diol is OC[C@@H](O)Cn1ccc2cc(Br)ccc21.
What is the InChIKey of (2S)-3-(5-bromoindol-1-yl)propane-1,2-diol?
The InChIKey is MDLQLHBNOSIQND-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12BrNO2/c12-9-1-2-11-8(5-9)3-4-13(11)6-10(15)7-14/h1-5,10,14-15H,6-7H2/t10-/m0/s1.
What are the key properties of (2S)-3-(5-bromoindol-1-yl)propane-1,2-diol?
(2S)-3-(5-bromoindol-1-yl)propane-1,2-diol has a molecular weight of 270.13 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-bromoindol-1-yl)propane-1,2-diol is sourced from PubChem (CID 66816517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).