2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]acetamide

C22H22FN5O2 — CID 118962112

IUPAC2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]acetamide
SMILESCOc1ccc(Cn2ncc(NC(=O)Cc3ccc4c(c3)c(C)cn4C)n2)cc1F
InChIInChI=1S/C22H22FN5O2/c1-14-12-27(2)19-6-4-15(8-17(14)19)10-22(29)25-21-11-24-28(26-21)13-16-5-7-20(30-3)18(23)9-16/h4-9,11-12H,10,13H2,1-3H3,(H,25,26,29)
InChIKeyBJYKTLXMTFVXGM-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.46
Rot. Bonds6

About 2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]acetamide

2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]acetamide (PubChem CID 118962112) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]acetamide
PubChem CID118962112
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]acetamide
SMILESCOc1ccc(Cn2ncc(NC(=O)Cc3ccc4c(c3)c(C)cn4C)n2)cc1F
InChIInChI=1S/C22H22FN5O2/c1-14-12-27(2)19-6-4-15(8-17(14)19)10-22(29)25-21-11-24-28(26-21)13-16-5-7-20(30-3)18(23)9-16/h4-9,11-12H,10,13H2,1-3H3,(H,25,26,29)
InChIKeyBJYKTLXMTFVXGM-UHFFFAOYSA-N
XLogP3.46
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]acetamide?
The IUPAC name of 2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]acetamide (CID 118962112) is 2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]acetamide.
What is the SMILES notation for 2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]acetamide?
The canonical SMILES for 2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]acetamide is COc1ccc(Cn2ncc(NC(=O)Cc3ccc4c(c3)c(C)cn4C)n2)cc1F.
What is the InChIKey of 2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]acetamide?
The InChIKey is BJYKTLXMTFVXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-14-12-27(2)19-6-4-15(8-17(14)19)10-22(29)25-21-11-24-28(26-21)13-16-5-7-20(30-3)18(23)9-16/h4-9,11-12H,10,13H2,1-3H3,(H,25,26,29).
What are the key properties of 2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]acetamide?
2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]acetamide has a molecular weight of 407.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]acetamide is sourced from PubChem (CID 118962112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).