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

C22H22FN5O2 — CID 154403859

IUPAC2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]acetamide
SMILESCOc1c(F)cccc1Cn1ncc(NC(=O)Cc2ccc3c(c2)c(C)cn3C)n1
InChIInChI=1S/C22H22FN5O2/c1-14-12-27(2)19-8-7-15(9-17(14)19)10-21(29)25-20-11-24-28(26-20)13-16-5-4-6-18(23)22(16)30-3/h4-9,11-12H,10,13H2,1-3H3,(H,25,26,29)
InChIKeyOGWIFNRCLPVJNY-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.46
Rot. Bonds6

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

2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]acetamide (PubChem CID 154403859) 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-2-methoxyphenyl)methyl]triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]acetamide
PubChem CID154403859
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]acetamide
SMILESCOc1c(F)cccc1Cn1ncc(NC(=O)Cc2ccc3c(c2)c(C)cn3C)n1
InChIInChI=1S/C22H22FN5O2/c1-14-12-27(2)19-8-7-15(9-17(14)19)10-21(29)25-20-11-24-28(26-20)13-16-5-4-6-18(23)22(16)30-3/h4-9,11-12H,10,13H2,1-3H3,(H,25,26,29)
InChIKeyOGWIFNRCLPVJNY-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

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Related Compounds

N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide
CID 118962086
N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-[4-(2-methoxyethyl)phenyl]acetamide
CID 135260043
2-(1-ethylindazol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide
CID 118961979
N-[2-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide
CID 118962067
2-(1-methylindol-5-yl)-N-[2-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]acetamide
CID 118962040
N-[2-[[4-(difluoromethoxy)phenyl]methyl]triazol-4-yl]-2-(1-methylindol-5-yl)acetamide
CID 118962161
N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-(2-methyl-1H-indol-5-yl)acetamide
CID 118962131
2-(4-tert-butylphenyl)-N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]acetamide
CID 118962063
N-[2-[(4-ethoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide
CID 118962154
2-(4-tert-butylphenyl)-N-[2-[[4-(difluoromethoxy)phenyl]methyl]triazol-4-yl]acetamide
CID 118962107
N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 135259858
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-(4-methoxyphenyl)acetamide
CID 39853189

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]acetamide?
The IUPAC name of 2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]acetamide (CID 154403859) is 2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]acetamide.
What is the SMILES notation for 2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]acetamide?
The canonical SMILES for 2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]acetamide is COc1c(F)cccc1Cn1ncc(NC(=O)Cc2ccc3c(c2)c(C)cn3C)n1.
What is the InChIKey of 2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]acetamide?
The InChIKey is OGWIFNRCLPVJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-14-12-27(2)19-8-7-15(9-17(14)19)10-21(29)25-20-11-24-28(26-20)13-16-5-4-6-18(23)22(16)30-3/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-2-methoxyphenyl)methyl]triazol-4-yl]acetamide?
2-(1,3-dimethylindol-5-yl)-N-[2-[(3-fluoro-2-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-2-methoxyphenyl)methyl]triazol-4-yl]acetamide is sourced from PubChem (CID 154403859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).