2-(1H-indol-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide

C21H21N5O — CID 17465883

IUPAC2-(1H-indol-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H21N5O/c1-15(16-7-9-18(10-8-16)26-14-22-13-24-26)25(2)21(27)11-17-12-23-20-6-4-3-5-19(17)20/h3-10,12-15,23H,11H2,1-2H3
InChIKeyKBKRGCSANYNVEG-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.51
Rot. Bonds5

About 2-(1H-indol-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide

2-(1H-indol-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (PubChem CID 17465883) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
PubChem CID17465883
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name2-(1H-indol-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H21N5O/c1-15(16-7-9-18(10-8-16)26-14-22-13-24-26)25(2)21(27)11-17-12-23-20-6-4-3-5-19(17)20/h3-10,12-15,23H,11H2,1-2H3
InChIKeyKBKRGCSANYNVEG-UHFFFAOYSA-N
XLogP3.51
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenyl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471057
N-methyl-2-(1-phenylpyrazol-4-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 51335766
2-(2,4-dimethylquinolin-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 42888725
2-[acetyl(methyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94092125
N-methyl-4-oxo-4-phenyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 9471078
N-methyl-3-(4-oxoquinazolin-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 55462322
2-(2,3-dihydro-1H-inden-5-yl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471276
N-methyl-2-thiophen-2-ylsulfanyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 30898329
4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 9470954
N-methyl-2-(4-propan-2-ylphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471354
2-(1H-indol-3-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide
CID 46591974
N-methyl-3-pyridin-3-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 40717649

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-(1H-indol-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (CID 17465883) is 2-(1H-indol-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(1H-indol-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(1H-indol-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The InChIKey is KBKRGCSANYNVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-15(16-7-9-18(10-8-16)26-14-22-13-24-26)25(2)21(27)11-17-12-23-20-6-4-3-5-19(17)20/h3-10,12-15,23H,11H2,1-2H3.
What are the key properties of 2-(1H-indol-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
2-(1H-indol-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide has a molecular weight of 359.43 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 17465883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).