3-bromo-1-[[(1R,3S)-3-hydroxycyclohexyl]methyl]-6-methylindole-5-carbonitrile

C17H19BrN2O — CID 163657887

IUPAC3-bromo-1-[[(1R,3S)-3-hydroxycyclohexyl]methyl]-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(Br)cn2C[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C17H19BrN2O/c1-11-5-17-15(7-13(11)8-19)16(18)10-20(17)9-12-3-2-4-14(21)6-12/h5,7,10,12,14,21H,2-4,6,9H2,1H3/t12-,14+/m1/s1
InChIKeyIRVGFYHQMYBUEJ-OCCSQVGLSA-N
MW347.26 g/mol
LogP4.14
Rot. Bonds2

About 3-bromo-1-[[(1R,3S)-3-hydroxycyclohexyl]methyl]-6-methylindole-5-carbonitrile

3-bromo-1-[[(1R,3S)-3-hydroxycyclohexyl]methyl]-6-methylindole-5-carbonitrile (PubChem CID 163657887) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 3-bromo-1-[[(1R,3S)-3-hydroxycyclohexyl]methyl]-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-bromo-1-[[(1R,3S)-3-hydroxycyclohexyl]methyl]-6-methylindole-5-carbonitrile
PubChem CID163657887
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name3-bromo-1-[[(1R,3S)-3-hydroxycyclohexyl]methyl]-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(Br)cn2C[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C17H19BrN2O/c1-11-5-17-15(7-13(11)8-19)16(18)10-20(17)9-12-3-2-4-14(21)6-12/h5,7,10,12,14,21H,2-4,6,9H2,1H3/t12-,14+/m1/s1
InChIKeyIRVGFYHQMYBUEJ-OCCSQVGLSA-N
XLogP4.14
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[[(1R,3S)-3-hydroxycyclohexyl]methyl]-6-methylindole-5-carbonitrile?
The IUPAC name of 3-bromo-1-[[(1R,3S)-3-hydroxycyclohexyl]methyl]-6-methylindole-5-carbonitrile (CID 163657887) is 3-bromo-1-[[(1R,3S)-3-hydroxycyclohexyl]methyl]-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-bromo-1-[[(1R,3S)-3-hydroxycyclohexyl]methyl]-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-bromo-1-[[(1R,3S)-3-hydroxycyclohexyl]methyl]-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(Br)cn2C[C@@H]1CCC[C@H](O)C1.
What is the InChIKey of 3-bromo-1-[[(1R,3S)-3-hydroxycyclohexyl]methyl]-6-methylindole-5-carbonitrile?
The InChIKey is IRVGFYHQMYBUEJ-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-11-5-17-15(7-13(11)8-19)16(18)10-20(17)9-12-3-2-4-14(21)6-12/h5,7,10,12,14,21H,2-4,6,9H2,1H3/t12-,14+/m1/s1.
What are the key properties of 3-bromo-1-[[(1R,3S)-3-hydroxycyclohexyl]methyl]-6-methylindole-5-carbonitrile?
3-bromo-1-[[(1R,3S)-3-hydroxycyclohexyl]methyl]-6-methylindole-5-carbonitrile has a molecular weight of 347.26 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[[(1R,3S)-3-hydroxycyclohexyl]methyl]-6-methylindole-5-carbonitrile is sourced from PubChem (CID 163657887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).