1-[hydroxy-(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carbonitrile

C15H18N2O — CID 79133137

IUPAC1-[hydroxy-(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carbonitrile
SMILESCN1CCc2cc(C(O)C3(C#N)CCC3)ccc21
InChIInChI=1S/C15H18N2O/c1-17-8-5-11-9-12(3-4-13(11)17)14(18)15(10-16)6-2-7-15/h3-4,9,14,18H,2,5-8H2,1H3
InChIKeyWXFVKWXXUJEKSR-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.41
Rot. Bonds2

About 1-[hydroxy-(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carbonitrile

1-[hydroxy-(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carbonitrile (PubChem CID 79133137) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[hydroxy-(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carbonitrile
PubChem CID79133137
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name1-[hydroxy-(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carbonitrile
SMILESCN1CCc2cc(C(O)C3(C#N)CCC3)ccc21
InChIInChI=1S/C15H18N2O/c1-17-8-5-11-9-12(3-4-13(11)17)14(18)15(10-16)6-2-7-15/h3-4,9,14,18H,2,5-8H2,1H3
InChIKeyWXFVKWXXUJEKSR-UHFFFAOYSA-N
XLogP2.41
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-[hydroxy-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxane-4-carbonitrile
CID 79124522
3-hydroxy-2-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile
CID 79132691
3-hydroxy-2,2-dimethyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile
CID 79132572
cyclopentyl-(1-methyl-2,3-dihydroindol-5-yl)methanol
CID 63900130
1-(1-methyl-2,3-dihydroindol-5-yl)cyclopropane-1-carbonitrile
CID 116997148
3-amino-1-(1-methyl-2,3-dihydroindol-5-yl)propan-1-ol
CID 79138292
(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 51675076
1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile
CID 79136509
1-[hydroxy(naphthalen-2-yl)methyl]cyclopentane-1-carbonitrile
CID 79136807
furan-3-yl-(1-methyl-2,3-dihydroindol-5-yl)methanol
CID 63948147
3-amino-2-methyl-1-(1-methyl-2,3-dihydroindol-5-yl)propan-1-ol
CID 79138006
cyclohepten-1-yl-(1-methyl-2,3-dihydroindol-5-yl)methanol
CID 106651079

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[hydroxy-(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carbonitrile (CID 79133137) is 1-[hydroxy-(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy-(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy-(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carbonitrile is CN1CCc2cc(C(O)C3(C#N)CCC3)ccc21.
What is the InChIKey of 1-[hydroxy-(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carbonitrile?
The InChIKey is WXFVKWXXUJEKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-17-8-5-11-9-12(3-4-13(11)17)14(18)15(10-16)6-2-7-15/h3-4,9,14,18H,2,5-8H2,1H3.
What are the key properties of 1-[hydroxy-(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carbonitrile?
1-[hydroxy-(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 242.32 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 79133137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).