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

C13H16BrNO2 — CID 66816535

IUPAC3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol
SMILESCc1cc2c(ccn2CC(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
InChIKeyYGGZXIFGIUWMKI-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.37
Rot. Bonds3

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

3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol (PubChem CID 66816535) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol
PubChem CID66816535
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol
SMILESCc1cc2c(ccn2CC(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
InChIKeyYGGZXIFGIUWMKI-UHFFFAOYSA-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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Related Compounds

3-(3,6-Dibromocarbazol-9-yl)propane-1,2-diol
CID 2802029
Tert-butyl 5-bromo-7-methyl-6-(trifluoromethyl)indole-1-carboxylate
CID 58307029
2-(5-bromo-6-fluoro-1H-indol-1-yl)ethanol
CID 68659485
4-Bromo-1-(2-methoxyethyl)-6-(trifluoromethyl)indole
CID 89537599
5-Bromo-7-methyl-6-(trifluoromethyl)indole-1-carboxylic acid
CID 117626949
5-bromo-6-ethenyl-1-(4-fluorophenyl)-7-[(Z)-prop-1-enyl]indole
CID 145686879
2-(5-Bromo-4-fluoroindol-1-yl)propane-1,3-diol
CID 176563812
(2R)-3-(3-bromoindol-1-yl)-3-methylbutane-1,2-diol
CID 134865270
3-(3-Bromocarbazol-9-yl)propane-1,2-diol
CID 3273052
1-(3,6-Dibromocarbazol-9-yl)-3-methoxypropan-2-ol
CID 4155242
2-(5-Bromo-1H-indol-1-yl)ethanol
CID 10657650
(RS)-1-(5-bromo-indol-1-yl)-propan-2-ol
CID 10848515

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol?
The IUPAC name of 3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol (CID 66816535) is 3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol.
What is the SMILES notation for 3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol?
The canonical SMILES for 3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol is Cc1cc2c(ccn2CC(O)CO)c(C)c1Br.
What is the InChIKey of 3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol?
The InChIKey is YGGZXIFGIUWMKI-UHFFFAOYSA-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.
What are the key properties of 3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol?
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 3-(5-bromo-4,6-dimethylindol-1-yl)propane-1,2-diol is sourced from PubChem (CID 66816535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).