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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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).