4-chloro-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]indole-5-carbonitrile

C14H15ClN2O — CID 86709178

IUPAC4-chloro-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]indole-5-carbonitrile
SMILESC[C@H](n1ccc2c(Cl)c(C#N)ccc21)C(C)(C)O
InChIInChI=1S/C14H15ClN2O/c1-9(14(2,3)18)17-7-6-11-12(17)5-4-10(8-16)13(11)15/h4-7,9,18H,1-3H3/t9-/m0/s1
InChIKeyGIBXFMCQBQGCKE-VIFPVBQESA-N
MW262.74 g/mol
LogP3.50
Rot. Bonds2

About 4-chloro-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]indole-5-carbonitrile

4-chloro-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]indole-5-carbonitrile (PubChem CID 86709178) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 4-chloro-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]indole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]indole-5-carbonitrile
PubChem CID86709178
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name4-chloro-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]indole-5-carbonitrile
SMILESC[C@H](n1ccc2c(Cl)c(C#N)ccc21)C(C)(C)O
InChIInChI=1S/C14H15ClN2O/c1-9(14(2,3)18)17-7-6-11-12(17)5-4-10(8-16)13(11)15/h4-7,9,18H,1-3H3/t9-/m0/s1
InChIKeyGIBXFMCQBQGCKE-VIFPVBQESA-N
XLogP3.50
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]indole-5-carbonitrile?
The IUPAC name of 4-chloro-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]indole-5-carbonitrile (CID 86709178) is 4-chloro-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]indole-5-carbonitrile.
What is the SMILES notation for 4-chloro-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]indole-5-carbonitrile?
The canonical SMILES for 4-chloro-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]indole-5-carbonitrile is C[C@H](n1ccc2c(Cl)c(C#N)ccc21)C(C)(C)O.
What is the InChIKey of 4-chloro-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]indole-5-carbonitrile?
The InChIKey is GIBXFMCQBQGCKE-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-9(14(2,3)18)17-7-6-11-12(17)5-4-10(8-16)13(11)15/h4-7,9,18H,1-3H3/t9-/m0/s1.
What are the key properties of 4-chloro-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]indole-5-carbonitrile?
4-chloro-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]indole-5-carbonitrile has a molecular weight of 262.74 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]indole-5-carbonitrile is sourced from PubChem (CID 86709178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).