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

C22H22FN5O2 — CID 118962011

IUPAC2-(1,3-dimethylindol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide
SMILESCOc1cc(Cn2ncc(NC(=O)Cc3ccc4c(c3)c(C)cn4C)n2)ccc1F
InChIInChI=1S/C22H22FN5O2/c1-14-12-27(2)19-7-5-15(8-17(14)19)10-22(29)25-21-11-24-28(26-21)13-16-4-6-18(23)20(9-16)30-3/h4-9,11-12H,10,13H2,1-3H3,(H,25,26,29)
InChIKeyGRGQSZWUQPLKPA-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.46
Rot. Bonds6

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

2-(1,3-dimethylindol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide (PubChem CID 118962011) 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-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethylindol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide
PubChem CID118962011
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name2-(1,3-dimethylindol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide
SMILESCOc1cc(Cn2ncc(NC(=O)Cc3ccc4c(c3)c(C)cn4C)n2)ccc1F
InChIInChI=1S/C22H22FN5O2/c1-14-12-27(2)19-7-5-15(8-17(14)19)10-22(29)25-21-11-24-28(26-21)13-16-4-6-18(23)20(9-16)30-3/h4-9,11-12H,10,13H2,1-3H3,(H,25,26,29)
InChIKeyGRGQSZWUQPLKPA-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-[6-[4-[5-[[2-(1-methylindol-3-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 155537412
2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]propan-1-one
CID 53323319
3-[2-(1H-indol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 122177980
N-[(1R)-1-(3-methoxyphenyl)ethyl]-1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]indole-3-carboxamide
CID 169551960
N-[(1S)-1-(3-methoxyphenyl)ethyl]-1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]indole-3-carboxamide
CID 169551961
N-(4-Methoxyphenyl)-4-[2-(1-methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]butanamide
CID 16028949
N-[6-[4-[5-[[2-(5-methoxy-1-methylindol-3-yl)acetyl]amino]-1,3,4-selenadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 155528874
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-methoxybenzamide
CID 118537122
3-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-5-methoxybenzamide
CID 118537130
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-5-methoxybenzamide
CID 118537135
US10246426, Example 221
CID 118961974
US10246426, Example 117
CID 118961979

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylindol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide?
The IUPAC name of 2-(1,3-dimethylindol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide (CID 118962011) is 2-(1,3-dimethylindol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide.
What is the SMILES notation for 2-(1,3-dimethylindol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide?
The canonical SMILES for 2-(1,3-dimethylindol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide is COc1cc(Cn2ncc(NC(=O)Cc3ccc4c(c3)c(C)cn4C)n2)ccc1F.
What is the InChIKey of 2-(1,3-dimethylindol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide?
The InChIKey is GRGQSZWUQPLKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-14-12-27(2)19-7-5-15(8-17(14)19)10-22(29)25-21-11-24-28(26-21)13-16-4-6-18(23)20(9-16)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-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide?
2-(1,3-dimethylindol-5-yl)-N-[2-[(4-fluoro-3-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-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide is sourced from PubChem (CID 118962011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).