[1-(5-bromopyrimidin-2-yl)-6-ethylsulfanyl-3-(hydroxymethyl)-2H-indol-3-yl]methanol

C16H18BrN3O2S — CID 129282361

IUPAC[1-(5-bromopyrimidin-2-yl)-6-ethylsulfanyl-3-(hydroxymethyl)-2H-indol-3-yl]methanol
SMILESCCSc1ccc2c(c1)N(c1ncc(Br)cn1)CC2(CO)CO
InChIInChI=1S/C16H18BrN3O2S/c1-2-23-12-3-4-13-14(5-12)20(8-16(13,9-21)10-22)15-18-6-11(17)7-19-15/h3-7,21-22H,2,8-10H2,1H3
InChIKeyMIFLHUKCJFNSQU-UHFFFAOYSA-N
MW396.31 g/mol
LogP2.73
Rot. Bonds5

About [1-(5-bromopyrimidin-2-yl)-6-ethylsulfanyl-3-(hydroxymethyl)-2H-indol-3-yl]methanol

[1-(5-bromopyrimidin-2-yl)-6-ethylsulfanyl-3-(hydroxymethyl)-2H-indol-3-yl]methanol (PubChem CID 129282361) has the molecular formula C16H18BrN3O2S and a molecular weight of 396.31 g/mol. Its IUPAC name is [1-(5-bromopyrimidin-2-yl)-6-ethylsulfanyl-3-(hydroxymethyl)-2H-indol-3-yl]methanol.

Molecular Properties

Compound Name[1-(5-bromopyrimidin-2-yl)-6-ethylsulfanyl-3-(hydroxymethyl)-2H-indol-3-yl]methanol
PubChem CID129282361
Molecular FormulaC16H18BrN3O2S
Molecular Weight396.31 g/mol
Exact Mass395.03
IUPAC Name[1-(5-bromopyrimidin-2-yl)-6-ethylsulfanyl-3-(hydroxymethyl)-2H-indol-3-yl]methanol
SMILESCCSc1ccc2c(c1)N(c1ncc(Br)cn1)CC2(CO)CO
InChIInChI=1S/C16H18BrN3O2S/c1-2-23-12-3-4-13-14(5-12)20(8-16(13,9-21)10-22)15-18-6-11(17)7-19-15/h3-7,21-22H,2,8-10H2,1H3
InChIKeyMIFLHUKCJFNSQU-UHFFFAOYSA-N
XLogP2.73
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(5-bromopyrimidin-2-yl)-6-ethylsulfanyl-3-(hydroxymethyl)-2H-indol-3-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(5-bromopyrimidin-2-yl)-6-ethylsulfanyl-3-(hydroxymethyl)-2H-indol-3-yl]methanol?
The IUPAC name of [1-(5-bromopyrimidin-2-yl)-6-ethylsulfanyl-3-(hydroxymethyl)-2H-indol-3-yl]methanol (CID 129282361) is [1-(5-bromopyrimidin-2-yl)-6-ethylsulfanyl-3-(hydroxymethyl)-2H-indol-3-yl]methanol.
What is the SMILES notation for [1-(5-bromopyrimidin-2-yl)-6-ethylsulfanyl-3-(hydroxymethyl)-2H-indol-3-yl]methanol?
The canonical SMILES for [1-(5-bromopyrimidin-2-yl)-6-ethylsulfanyl-3-(hydroxymethyl)-2H-indol-3-yl]methanol is CCSc1ccc2c(c1)N(c1ncc(Br)cn1)CC2(CO)CO.
What is the InChIKey of [1-(5-bromopyrimidin-2-yl)-6-ethylsulfanyl-3-(hydroxymethyl)-2H-indol-3-yl]methanol?
The InChIKey is MIFLHUKCJFNSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2S/c1-2-23-12-3-4-13-14(5-12)20(8-16(13,9-21)10-22)15-18-6-11(17)7-19-15/h3-7,21-22H,2,8-10H2,1H3.
What are the key properties of [1-(5-bromopyrimidin-2-yl)-6-ethylsulfanyl-3-(hydroxymethyl)-2H-indol-3-yl]methanol?
[1-(5-bromopyrimidin-2-yl)-6-ethylsulfanyl-3-(hydroxymethyl)-2H-indol-3-yl]methanol has a molecular weight of 396.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromopyrimidin-2-yl)-6-ethylsulfanyl-3-(hydroxymethyl)-2H-indol-3-yl]methanol is sourced from PubChem (CID 129282361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).