(2R)-3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol

C13H16BrNO2 — CID 66816534

IUPAC(2R)-3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol
SMILESCc1cc2c(ccn2C[C@@H](O)CO)c(C)c1Br
InChIInChI=1S/C13H16BrNO2/c1-8-5-12-11(9(2)13(8)14)3-4-15(12)6-10(17)7-16/h3-5,10,16-17H,6-7H2,1-2H3/t10-/m1/s1
InChIKeyYGGZXIFGIUWMKI-SNVBAGLBSA-N
MW298.18 g/mol
LogP2.37
Rot. Bonds3

About (2R)-3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol

(2R)-3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol (PubChem CID 66816534) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (2R)-3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol
PubChem CID66816534
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name(2R)-3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol
SMILESCc1cc2c(ccn2C[C@@H](O)CO)c(C)c1Br
InChIInChI=1S/C13H16BrNO2/c1-8-5-12-11(9(2)13(8)14)3-4-15(12)6-10(17)7-16/h3-5,10,16-17H,6-7H2,1-2H3/t10-/m1/s1
InChIKeyYGGZXIFGIUWMKI-SNVBAGLBSA-N
XLogP2.37
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol?
The IUPAC name of (2R)-3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol (CID 66816534) is (2R)-3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol.
What is the SMILES notation for (2R)-3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol?
The canonical SMILES for (2R)-3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol is Cc1cc2c(ccn2C[C@@H](O)CO)c(C)c1Br.
What is the InChIKey of (2R)-3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol?
The InChIKey is YGGZXIFGIUWMKI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-8-5-12-11(9(2)13(8)14)3-4-15(12)6-10(17)7-16/h3-5,10,16-17H,6-7H2,1-2H3/t10-/m1/s1.
What are the key properties of (2R)-3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol?
(2R)-3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol has a molecular weight of 298.18 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol is sourced from PubChem (CID 66816534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).