4-(fluoromethyl)-1-(3-hydroxy-2-methylpropyl)-2-methylindole-5-carbonitrile

C15H17FN2O — CID 70985561

IUPAC4-(fluoromethyl)-1-(3-hydroxy-2-methylpropyl)-2-methylindole-5-carbonitrile
SMILESCc1cc2c(CF)c(C#N)ccc2n1CC(C)CO
InChIInChI=1S/C15H17FN2O/c1-10(9-19)8-18-11(2)5-13-14(6-16)12(7-17)3-4-15(13)18/h3-5,10,19H,6,8-9H2,1-2H3
InChIKeyMECMBBVRSNPKGT-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.92
Rot. Bonds4

About 4-(fluoromethyl)-1-(3-hydroxy-2-methylpropyl)-2-methylindole-5-carbonitrile

4-(fluoromethyl)-1-(3-hydroxy-2-methylpropyl)-2-methylindole-5-carbonitrile (PubChem CID 70985561) has the molecular formula C15H17FN2O and a molecular weight of 260.31 g/mol. Its IUPAC name is 4-(fluoromethyl)-1-(3-hydroxy-2-methylpropyl)-2-methylindole-5-carbonitrile.

Molecular Properties

Compound Name4-(fluoromethyl)-1-(3-hydroxy-2-methylpropyl)-2-methylindole-5-carbonitrile
PubChem CID70985561
Molecular FormulaC15H17FN2O
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Name4-(fluoromethyl)-1-(3-hydroxy-2-methylpropyl)-2-methylindole-5-carbonitrile
SMILESCc1cc2c(CF)c(C#N)ccc2n1CC(C)CO
InChIInChI=1S/C15H17FN2O/c1-10(9-19)8-18-11(2)5-13-14(6-16)12(7-17)3-4-15(13)18/h3-5,10,19H,6,8-9H2,1-2H3
InChIKeyMECMBBVRSNPKGT-UHFFFAOYSA-N
XLogP2.92
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-1-(3-hydroxy-2-methylpropyl)-2-methylindole-5-carbonitrile?
The IUPAC name of 4-(fluoromethyl)-1-(3-hydroxy-2-methylpropyl)-2-methylindole-5-carbonitrile (CID 70985561) is 4-(fluoromethyl)-1-(3-hydroxy-2-methylpropyl)-2-methylindole-5-carbonitrile.
What is the SMILES notation for 4-(fluoromethyl)-1-(3-hydroxy-2-methylpropyl)-2-methylindole-5-carbonitrile?
The canonical SMILES for 4-(fluoromethyl)-1-(3-hydroxy-2-methylpropyl)-2-methylindole-5-carbonitrile is Cc1cc2c(CF)c(C#N)ccc2n1CC(C)CO.
What is the InChIKey of 4-(fluoromethyl)-1-(3-hydroxy-2-methylpropyl)-2-methylindole-5-carbonitrile?
The InChIKey is MECMBBVRSNPKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O/c1-10(9-19)8-18-11(2)5-13-14(6-16)12(7-17)3-4-15(13)18/h3-5,10,19H,6,8-9H2,1-2H3.
What are the key properties of 4-(fluoromethyl)-1-(3-hydroxy-2-methylpropyl)-2-methylindole-5-carbonitrile?
4-(fluoromethyl)-1-(3-hydroxy-2-methylpropyl)-2-methylindole-5-carbonitrile has a molecular weight of 260.31 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-1-(3-hydroxy-2-methylpropyl)-2-methylindole-5-carbonitrile is sourced from PubChem (CID 70985561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).