N-[(1S)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-butanoylindol-1-yl)acetamide

C18H22N6O2 — CID 126434146

IUPACN-[(1S)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-butanoylindol-1-yl)acetamide
SMILESCCCC(=O)c1cn(CC(=O)N[C@@H](C)c2nc(N)n[nH]2)c2ccccc12
InChIInChI=1S/C18H22N6O2/c1-3-6-15(25)13-9-24(14-8-5-4-7-12(13)14)10-16(26)20-11(2)17-21-18(19)23-22-17/h4-5,7-9,11H,3,6,10H2,1-2H3,(H,20,26)(H3,19,21,22,23)/t11-/m0/s1
InChIKeyNMFYAUPEGLSLNL-NSHDSACASA-N
MW354.41 g/mol
LogP2.20
Rot. Bonds7

About N-[(1S)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-butanoylindol-1-yl)acetamide

N-[(1S)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-butanoylindol-1-yl)acetamide (PubChem CID 126434146) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[(1S)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-butanoylindol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-butanoylindol-1-yl)acetamide
PubChem CID126434146
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC NameN-[(1S)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-butanoylindol-1-yl)acetamide
SMILESCCCC(=O)c1cn(CC(=O)N[C@@H](C)c2nc(N)n[nH]2)c2ccccc12
InChIInChI=1S/C18H22N6O2/c1-3-6-15(25)13-9-24(14-8-5-4-7-12(13)14)10-16(26)20-11(2)17-21-18(19)23-22-17/h4-5,7-9,11H,3,6,10H2,1-2H3,(H,20,26)(H3,19,21,22,23)/t11-/m0/s1
InChIKeyNMFYAUPEGLSLNL-NSHDSACASA-N
XLogP2.20
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-butanoylindol-1-yl)acetamide with MolForge

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Related Compounds

ethyl 2-(3-butanoylindol-1-yl)acetate
CID 4517747
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CID 4655442
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CID 972360
1-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]butan-1-one
CID 124549553
1-[1-[2-oxo-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethyl]indol-3-yl]butan-1-one
CID 119067475
2-[3-(furan-2-carbonyl)indol-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 1096041
2-(3-butanoylindol-1-yl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide
CID 91843020
2-(3-acetylindol-1-yl)-N-propylacetamide
CID 117098452
1-(2-methoxyethyl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)indole-3-carboxamide
CID 71709068
1-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]butan-1-one
CID 3579948
2-(3-butanoylindol-1-yl)-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]acetamide
CID 135114158
2-(3-acetylindol-1-yl)-N-tert-butylacetamide
CID 972491

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-butanoylindol-1-yl)acetamide?
The IUPAC name of N-[(1S)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-butanoylindol-1-yl)acetamide (CID 126434146) is N-[(1S)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-butanoylindol-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-butanoylindol-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-butanoylindol-1-yl)acetamide is CCCC(=O)c1cn(CC(=O)N[C@@H](C)c2nc(N)n[nH]2)c2ccccc12.
What is the InChIKey of N-[(1S)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-butanoylindol-1-yl)acetamide?
The InChIKey is NMFYAUPEGLSLNL-NSHDSACASA-N. The full InChI is InChI=1S/C18H22N6O2/c1-3-6-15(25)13-9-24(14-8-5-4-7-12(13)14)10-16(26)20-11(2)17-21-18(19)23-22-17/h4-5,7-9,11H,3,6,10H2,1-2H3,(H,20,26)(H3,19,21,22,23)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-butanoylindol-1-yl)acetamide?
N-[(1S)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-butanoylindol-1-yl)acetamide has a molecular weight of 354.41 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-butanoylindol-1-yl)acetamide is sourced from PubChem (CID 126434146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).