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

C22H21F2N5O2 — CID 118962104

IUPACN-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide
SMILESCOc1c(F)cc(Cn2ncc(NC(=O)Cc3ccc4c(c3)c(C)cn4C)n2)cc1F
InChIInChI=1S/C22H21F2N5O2/c1-13-11-28(2)19-5-4-14(6-16(13)19)9-21(30)26-20-10-25-29(27-20)12-15-7-17(23)22(31-3)18(24)8-15/h4-8,10-11H,9,12H2,1-3H3,(H,26,27,30)
InChIKeyKOQFAEVSYZGDCQ-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.59
Rot. Bonds6

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

N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide (PubChem CID 118962104) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide
PubChem CID118962104
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC NameN-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide
SMILESCOc1c(F)cc(Cn2ncc(NC(=O)Cc3ccc4c(c3)c(C)cn4C)n2)cc1F
InChIInChI=1S/C22H21F2N5O2/c1-13-11-28(2)19-5-4-14(6-16(13)19)9-21(30)26-20-10-25-29(27-20)12-15-7-17(23)22(31-3)18(24)8-15/h4-8,10-11H,9,12H2,1-3H3,(H,26,27,30)
InChIKeyKOQFAEVSYZGDCQ-UHFFFAOYSA-N
XLogP3.59
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide?
The IUPAC name of N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide (CID 118962104) is N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide.
What is the SMILES notation for N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide?
The canonical SMILES for N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide is COc1c(F)cc(Cn2ncc(NC(=O)Cc3ccc4c(c3)c(C)cn4C)n2)cc1F.
What is the InChIKey of N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide?
The InChIKey is KOQFAEVSYZGDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c1-13-11-28(2)19-5-4-14(6-16(13)19)9-21(30)26-20-10-25-29(27-20)12-15-7-17(23)22(31-3)18(24)8-15/h4-8,10-11H,9,12H2,1-3H3,(H,26,27,30).
What are the key properties of N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide?
N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide has a molecular weight of 425.44 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide is sourced from PubChem (CID 118962104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).