3-bromo-1-(3,4-dihydroxybutyl)-6-methylindole-5-carbonitrile

C14H15BrN2O2 — CID 137367928

IUPAC3-bromo-1-(3,4-dihydroxybutyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(Br)cn2CCC(O)CO
InChIInChI=1S/C14H15BrN2O2/c1-9-4-14-12(5-10(9)6-16)13(15)7-17(14)3-2-11(19)8-18/h4-5,7,11,18-19H,2-3,8H2,1H3
InChIKeyWMXXFZDXDBEVSI-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.33
Rot. Bonds4

About 3-bromo-1-(3,4-dihydroxybutyl)-6-methylindole-5-carbonitrile

3-bromo-1-(3,4-dihydroxybutyl)-6-methylindole-5-carbonitrile (PubChem CID 137367928) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 3-bromo-1-(3,4-dihydroxybutyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-bromo-1-(3,4-dihydroxybutyl)-6-methylindole-5-carbonitrile
PubChem CID137367928
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name3-bromo-1-(3,4-dihydroxybutyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(Br)cn2CCC(O)CO
InChIInChI=1S/C14H15BrN2O2/c1-9-4-14-12(5-10(9)6-16)13(15)7-17(14)3-2-11(19)8-18/h4-5,7,11,18-19H,2-3,8H2,1H3
InChIKeyWMXXFZDXDBEVSI-UHFFFAOYSA-N
XLogP2.33
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3,4-dihydroxybutyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-bromo-1-(3,4-dihydroxybutyl)-6-methylindole-5-carbonitrile (CID 137367928) is 3-bromo-1-(3,4-dihydroxybutyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-bromo-1-(3,4-dihydroxybutyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-bromo-1-(3,4-dihydroxybutyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(Br)cn2CCC(O)CO.
What is the InChIKey of 3-bromo-1-(3,4-dihydroxybutyl)-6-methylindole-5-carbonitrile?
The InChIKey is WMXXFZDXDBEVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-9-4-14-12(5-10(9)6-16)13(15)7-17(14)3-2-11(19)8-18/h4-5,7,11,18-19H,2-3,8H2,1H3.
What are the key properties of 3-bromo-1-(3,4-dihydroxybutyl)-6-methylindole-5-carbonitrile?
3-bromo-1-(3,4-dihydroxybutyl)-6-methylindole-5-carbonitrile has a molecular weight of 323.19 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3,4-dihydroxybutyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 137367928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).