(2R)-3-(3-bromoindol-1-yl)-3-methylbutane-1,2-diol

C13H16BrNO2 — CID 134865270

IUPAC(2R)-3-(3-bromoindol-1-yl)-3-methylbutane-1,2-diol
SMILESCC(C)([C@@H](O)CO)n1cc(Br)c2ccccc21
InChIInChI=1S/C13H16BrNO2/c1-13(2,12(17)8-16)15-7-10(14)9-5-3-4-6-11(9)15/h3-7,12,16-17H,8H2,1-2H3/t12-/m0/s1
InChIKeyNPZSPYMZRXFYCY-LBPRGKRZSA-N
MW298.18 g/mol
LogP2.49
Rot. Bonds3

About (2R)-3-(3-bromoindol-1-yl)-3-methylbutane-1,2-diol

(2R)-3-(3-bromoindol-1-yl)-3-methylbutane-1,2-diol (PubChem CID 134865270) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (2R)-3-(3-bromoindol-1-yl)-3-methylbutane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-(3-bromoindol-1-yl)-3-methylbutane-1,2-diol
PubChem CID134865270
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name(2R)-3-(3-bromoindol-1-yl)-3-methylbutane-1,2-diol
SMILESCC(C)([C@@H](O)CO)n1cc(Br)c2ccccc21
InChIInChI=1S/C13H16BrNO2/c1-13(2,12(17)8-16)15-7-10(14)9-5-3-4-6-11(9)15/h3-7,12,16-17H,8H2,1-2H3/t12-/m0/s1
InChIKeyNPZSPYMZRXFYCY-LBPRGKRZSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-1-(3-bromophenyl)-1-(1H-indol-1-yl)-3-(methylamino)propan-2-ol
CID 45483061
3-(3,6-Dibromocarbazol-9-yl)propane-1,2-diol
CID 2802029
3-Bromo-1-methyl-1H-indole
CID 13357736
1H-Indole-1-ethanol
CID 13734996
1-(2-Hydroxy-ethylamino)-3-indol-1-yl-propan-2-ol
CID 644945
3-Benzyl-4-bromo-1-(beta-D-xylopyranosyl)-1H-indole
CID 50993377
1-Bromo-3-(3-bromoquinolin-1-ium-1-yl)propan-2-ol
CID 410860
1-(1H-indol-1-yl)-3-(1-pyrrolidinyl)-2-propanol oxalate
CID 2966712
3-(5-bromo-1H-indol-1-yl)propanoic acid
CID 17571585
Ethanol, 2-(1-(1-indolyl)ethoxy)-
CID 58209
1H-Indole-1-propanol
CID 15981606
2-(6-bromo-1H-indol-1-yl)acetic acid
CID 17571572

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-bromoindol-1-yl)-3-methylbutane-1,2-diol?
The IUPAC name of (2R)-3-(3-bromoindol-1-yl)-3-methylbutane-1,2-diol (CID 134865270) is (2R)-3-(3-bromoindol-1-yl)-3-methylbutane-1,2-diol.
What is the SMILES notation for (2R)-3-(3-bromoindol-1-yl)-3-methylbutane-1,2-diol?
The canonical SMILES for (2R)-3-(3-bromoindol-1-yl)-3-methylbutane-1,2-diol is CC(C)([C@@H](O)CO)n1cc(Br)c2ccccc21.
What is the InChIKey of (2R)-3-(3-bromoindol-1-yl)-3-methylbutane-1,2-diol?
The InChIKey is NPZSPYMZRXFYCY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-13(2,12(17)8-16)15-7-10(14)9-5-3-4-6-11(9)15/h3-7,12,16-17H,8H2,1-2H3/t12-/m0/s1.
What are the key properties of (2R)-3-(3-bromoindol-1-yl)-3-methylbutane-1,2-diol?
(2R)-3-(3-bromoindol-1-yl)-3-methylbutane-1,2-diol has a molecular weight of 298.18 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-bromoindol-1-yl)-3-methylbutane-1,2-diol is sourced from PubChem (CID 134865270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).