3-(3-amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile

C22H22FN3O — CID 137375981

IUPAC3-(3-amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile
SMILESCc1c(N)cccc1-c1cn(C2CCC(O)CC2)c2cc(F)c(C#N)cc12
InChIInChI=1S/C22H22FN3O/c1-13-17(3-2-4-21(13)25)19-12-26(15-5-7-16(27)8-6-15)22-10-20(23)14(11-24)9-18(19)22/h2-4,9-10,12,15-16,27H,5-8,25H2,1H3
InChIKeyZQAHRAIZSUELOR-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.69
Rot. Bonds2

About 3-(3-amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile

3-(3-amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile (PubChem CID 137375981) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-(3-amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-(3-amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile
PubChem CID137375981
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name3-(3-amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile
SMILESCc1c(N)cccc1-c1cn(C2CCC(O)CC2)c2cc(F)c(C#N)cc12
InChIInChI=1S/C22H22FN3O/c1-13-17(3-2-4-21(13)25)19-12-26(15-5-7-16(27)8-6-15)22-10-20(23)14(11-24)9-18(19)22/h2-4,9-10,12,15-16,27H,5-8,25H2,1H3
InChIKeyZQAHRAIZSUELOR-UHFFFAOYSA-N
XLogP4.69
TPSA74.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)indole-5-carbonitrile
CID 138489645
3-(5-amino-4-methyl-3-pyridinyl)-1-(3-hydroxycyclopentyl)-6-methylindole-5-carbonitrile
CID 134395110
3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile
CID 154628646
3-(2,3-dihydro-1H-inden-4-yl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile
CID 158428142
4-[5-amino-3-(3-amino-2-methylphenyl)indol-1-yl]benzonitrile
CID 155067650
3-(3-amino-2-methylphenyl)-1-(4-ethylphenyl)indole-5-carbonitrile
CID 155067598
3-(3-amino-2-methylphenyl)-2-methylaniline
CID 15336123
cis-(1S,3R)-3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;bis(3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol);3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol
CID 158401058
1-cyclopropylindole-3-carbonitrile
CID 118990005
4-amino-2-fluoro-5-(2-methylphenyl)benzonitrile
CID 168654710
1-cyclobutyl-6-methylindole-3-carbonitrile
CID 58490959
2-amino-1-(4-hydroxycyclohexyl)benzimidazole-4-carbonitrile
CID 104718653

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile?
The IUPAC name of 3-(3-amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile (CID 137375981) is 3-(3-amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile.
What is the SMILES notation for 3-(3-amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile?
The canonical SMILES for 3-(3-amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile is Cc1c(N)cccc1-c1cn(C2CCC(O)CC2)c2cc(F)c(C#N)cc12.
What is the InChIKey of 3-(3-amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile?
The InChIKey is ZQAHRAIZSUELOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-13-17(3-2-4-21(13)25)19-12-26(15-5-7-16(27)8-6-15)22-10-20(23)14(11-24)9-18(19)22/h2-4,9-10,12,15-16,27H,5-8,25H2,1H3.
What are the key properties of 3-(3-amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile?
3-(3-amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile has a molecular weight of 363.44 g/mol, XLogP of 4.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile is sourced from PubChem (CID 137375981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).