3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile

C16H17BrN2O — CID 130176414

IUPAC3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(Br)cn2C1CCC(O)CC1
InChIInChI=1S/C16H17BrN2O/c1-10-6-16-14(7-11(10)8-18)15(17)9-19(16)12-2-4-13(20)5-3-12/h6-7,9,12-13,20H,2-5H2,1H3
InChIKeyJXXGBGHSJVRYOD-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.06
Rot. Bonds1

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

3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (PubChem CID 130176414) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
PubChem CID130176414
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(Br)cn2C1CCC(O)CC1
InChIInChI=1S/C16H17BrN2O/c1-10-6-16-14(7-11(10)8-18)15(17)9-19(16)12-2-4-13(20)5-3-12/h6-7,9,12-13,20H,2-5H2,1H3
InChIKeyJXXGBGHSJVRYOD-UHFFFAOYSA-N
XLogP4.06
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (CID 130176414) is 3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(Br)cn2C1CCC(O)CC1.
What is the InChIKey of 3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The InChIKey is JXXGBGHSJVRYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-10-6-16-14(7-11(10)8-18)15(17)9-19(16)12-2-4-13(20)5-3-12/h6-7,9,12-13,20H,2-5H2,1H3.
What are the key properties of 3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile has a molecular weight of 333.23 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 130176414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).