2-[5-bromo-2-(hydroxymethyl)-1H-indol-3-yl]-2-methylpropan-1-ol

C13H16BrNO2 — CID 167477291

IUPAC2-[5-bromo-2-(hydroxymethyl)-1H-indol-3-yl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1c(CO)[nH]c2ccc(Br)cc12
InChIInChI=1S/C13H16BrNO2/c1-13(2,7-17)12-9-5-8(14)3-4-10(9)15-11(12)6-16/h3-5,15-17H,6-7H2,1-2H3
InChIKeyMQRCJHXKFWGFCP-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.69
Rot. Bonds3

About 2-[5-bromo-2-(hydroxymethyl)-1H-indol-3-yl]-2-methylpropan-1-ol

2-[5-bromo-2-(hydroxymethyl)-1H-indol-3-yl]-2-methylpropan-1-ol (PubChem CID 167477291) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-[5-bromo-2-(hydroxymethyl)-1H-indol-3-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[5-bromo-2-(hydroxymethyl)-1H-indol-3-yl]-2-methylpropan-1-ol
PubChem CID167477291
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-[5-bromo-2-(hydroxymethyl)-1H-indol-3-yl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1c(CO)[nH]c2ccc(Br)cc12
InChIInChI=1S/C13H16BrNO2/c1-13(2,7-17)12-9-5-8(14)3-4-10(9)15-11(12)6-16/h3-5,15-17H,6-7H2,1-2H3
InChIKeyMQRCJHXKFWGFCP-UHFFFAOYSA-N
XLogP2.69
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(hydroxymethyl)-1H-indol-3-yl]-2-methylpropan-1-ol?
The IUPAC name of 2-[5-bromo-2-(hydroxymethyl)-1H-indol-3-yl]-2-methylpropan-1-ol (CID 167477291) is 2-[5-bromo-2-(hydroxymethyl)-1H-indol-3-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[5-bromo-2-(hydroxymethyl)-1H-indol-3-yl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[5-bromo-2-(hydroxymethyl)-1H-indol-3-yl]-2-methylpropan-1-ol is CC(C)(CO)c1c(CO)[nH]c2ccc(Br)cc12.
What is the InChIKey of 2-[5-bromo-2-(hydroxymethyl)-1H-indol-3-yl]-2-methylpropan-1-ol?
The InChIKey is MQRCJHXKFWGFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-13(2,7-17)12-9-5-8(14)3-4-10(9)15-11(12)6-16/h3-5,15-17H,6-7H2,1-2H3.
What are the key properties of 2-[5-bromo-2-(hydroxymethyl)-1H-indol-3-yl]-2-methylpropan-1-ol?
2-[5-bromo-2-(hydroxymethyl)-1H-indol-3-yl]-2-methylpropan-1-ol has a molecular weight of 298.18 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(hydroxymethyl)-1H-indol-3-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 167477291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).