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

C21H19F2N5O2 — CID 118961993

IUPACN-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindol-5-yl)acetamide
SMILESCOc1c(F)cc(Cn2ncc(NC(=O)Cc3ccc4c(ccn4C)c3)n2)cc1F
InChIInChI=1S/C21H19F2N5O2/c1-27-6-5-15-7-13(3-4-18(15)27)10-20(29)25-19-11-24-28(26-19)12-14-8-16(22)21(30-2)17(23)9-14/h3-9,11H,10,12H2,1-2H3,(H,25,26,29)
InChIKeyCEZQTYVJVLAGKU-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.29
Rot. Bonds6

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

N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindol-5-yl)acetamide (PubChem CID 118961993) has the molecular formula C21H19F2N5O2 and a molecular weight of 411.41 g/mol. Its IUPAC name is N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindol-5-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindol-5-yl)acetamide
PubChem CID118961993
Molecular FormulaC21H19F2N5O2
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC NameN-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindol-5-yl)acetamide
SMILESCOc1c(F)cc(Cn2ncc(NC(=O)Cc3ccc4c(ccn4C)c3)n2)cc1F
InChIInChI=1S/C21H19F2N5O2/c1-27-6-5-15-7-13(3-4-18(15)27)10-20(29)25-19-11-24-28(26-19)12-14-8-16(22)21(30-2)17(23)9-14/h3-9,11H,10,12H2,1-2H3,(H,25,26,29)
InChIKeyCEZQTYVJVLAGKU-UHFFFAOYSA-N
XLogP3.29
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.29
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-methylindol-5-yl)acetamide?
The IUPAC name of N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindol-5-yl)acetamide (CID 118961993) is N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindol-5-yl)acetamide.
What is the SMILES notation for N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindol-5-yl)acetamide?
The canonical SMILES for N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindol-5-yl)acetamide is COc1c(F)cc(Cn2ncc(NC(=O)Cc3ccc4c(ccn4C)c3)n2)cc1F.
What is the InChIKey of N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindol-5-yl)acetamide?
The InChIKey is CEZQTYVJVLAGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O2/c1-27-6-5-15-7-13(3-4-18(15)27)10-20(29)25-19-11-24-28(26-19)12-14-8-16(22)21(30-2)17(23)9-14/h3-9,11H,10,12H2,1-2H3,(H,25,26,29).
What are the key properties of N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindol-5-yl)acetamide?
N-[2-[(3,5-difluoro-4-methoxyphenyl)methyl]triazol-4-yl]-2-(1-methylindol-5-yl)acetamide has a molecular weight of 411.41 g/mol, XLogP of 3.29, 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-methylindol-5-yl)acetamide is sourced from PubChem (CID 118961993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).