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

C22H23N3O — CID 138489645

IUPAC3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)indole-5-carbonitrile
SMILESCc1c(N)cccc1-c1cn(C2CCC(O)CC2)c2ccc(C#N)cc12
InChIInChI=1S/C22H23N3O/c1-14-18(3-2-4-21(14)24)20-13-25(16-6-8-17(26)9-7-16)22-10-5-15(12-23)11-19(20)22/h2-5,10-11,13,16-17,26H,6-9,24H2,1H3
InChIKeyHKUSJHSMMZNDBR-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.55
Rot. Bonds2

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

3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)indole-5-carbonitrile (PubChem CID 138489645) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)indole-5-carbonitrile
PubChem CID138489645
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)indole-5-carbonitrile
SMILESCc1c(N)cccc1-c1cn(C2CCC(O)CC2)c2ccc(C#N)cc12
InChIInChI=1S/C22H23N3O/c1-14-18(3-2-4-21(14)24)20-13-25(16-6-8-17(26)9-7-16)22-10-5-15(12-23)11-19(20)22/h2-5,10-11,13,16-17,26H,6-9,24H2,1H3
InChIKeyHKUSJHSMMZNDBR-UHFFFAOYSA-N
XLogP4.55
TPSA74.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.55
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)-1-(4-hydroxycyclohexyl)indole-5-carbonitrile?
The IUPAC name of 3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)indole-5-carbonitrile (CID 138489645) is 3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)indole-5-carbonitrile.
What is the SMILES notation for 3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)indole-5-carbonitrile?
The canonical SMILES for 3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)indole-5-carbonitrile is Cc1c(N)cccc1-c1cn(C2CCC(O)CC2)c2ccc(C#N)cc12.
What is the InChIKey of 3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)indole-5-carbonitrile?
The InChIKey is HKUSJHSMMZNDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-14-18(3-2-4-21(14)24)20-13-25(16-6-8-17(26)9-7-16)22-10-5-15(12-23)11-19(20)22/h2-5,10-11,13,16-17,26H,6-9,24H2,1H3.
What are the key properties of 3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)indole-5-carbonitrile?
3-(3-amino-2-methylphenyl)-1-(4-hydroxycyclohexyl)indole-5-carbonitrile has a molecular weight of 345.45 g/mol, XLogP of 4.55, 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)-1-(4-hydroxycyclohexyl)indole-5-carbonitrile is sourced from PubChem (CID 138489645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).