1-[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine

C22H23N5O — CID 2277970

IUPAC1-[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(OCCn2c(C)c(C=Nn3cnnc3)c3ccccc32)c(C)c1
InChIInChI=1S/C22H23N5O/c1-16-8-9-22(17(2)12-16)28-11-10-27-18(3)20(13-25-26-14-23-24-15-26)19-6-4-5-7-21(19)27/h4-9,12-15H,10-11H2,1-3H3
InChIKeyNFVNSTHPHSRFGT-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.12
Rot. Bonds6

About 1-[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine

1-[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 2277970) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID2277970
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name1-[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(OCCn2c(C)c(C=Nn3cnnc3)c3ccccc32)c(C)c1
InChIInChI=1S/C22H23N5O/c1-16-8-9-22(17(2)12-16)28-11-10-27-18(3)20(13-25-26-14-23-24-15-26)19-6-4-5-7-21(19)27/h4-9,12-15H,10-11H2,1-3H3
InChIKeyNFVNSTHPHSRFGT-UHFFFAOYSA-N
XLogP4.12
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine (CID 2277970) is 1-[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine is Cc1ccc(OCCn2c(C)c(C=Nn3cnnc3)c3ccccc32)c(C)c1.
What is the InChIKey of 1-[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is NFVNSTHPHSRFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-16-8-9-22(17(2)12-16)28-11-10-27-18(3)20(13-25-26-14-23-24-15-26)19-6-4-5-7-21(19)27/h4-9,12-15H,10-11H2,1-3H3.
What are the key properties of 1-[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
1-[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 373.46 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 2277970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).