N-but-3-ynyl-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide

C15H14N2O2 — CID 90537914

IUPACN-but-3-ynyl-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide
SMILESC#CCCNC(=O)C(=O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C15H14N2O2/c1-3-4-9-16-15(19)14(18)13-10(2)17-12-8-6-5-7-11(12)13/h1,5-8,17H,4,9H2,2H3,(H,16,19)
InChIKeyPTABDUPJHWQFGS-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.80
Rot. Bonds4

About N-but-3-ynyl-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide

N-but-3-ynyl-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide (PubChem CID 90537914) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is N-but-3-ynyl-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-but-3-ynyl-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide
PubChem CID90537914
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC NameN-but-3-ynyl-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide
SMILESC#CCCNC(=O)C(=O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C15H14N2O2/c1-3-4-9-16-15(19)14(18)13-10(2)17-12-8-6-5-7-11(12)13/h1,5-8,17H,4,9H2,2H3,(H,16,19)
InChIKeyPTABDUPJHWQFGS-UHFFFAOYSA-N
XLogP1.80
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-1H-indol-3-yl)-2-oxo-N-(2-phenoxyethyl)acetamide
CID 5296029
N-[2-(4-chlorophenyl)ethyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide
CID 12758173
N-[(2-fluorophenyl)methyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide
CID 2985901
N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide
CID 7117693
N-[3-(furan-2-ylmethoxy)propyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide
CID 47049339
2-(2-methyl-1H-indol-3-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]-2-oxoacetamide
CID 16800787
2-(2-methyl-1H-indol-3-yl)-N-[(1-methylpiperidin-4-yl)methyl]-2-oxoacetamide
CID 47093388
N-[(3-bromothiophen-2-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide
CID 71935280
2-(2-methyl-1H-indol-3-yl)-N-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-2-oxoacetamide
CID 52513385
CID 170645728
CID 170645728
2-(2-methyl-1H-indol-3-yl)-2-oxo-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)acetamide
CID 90556340
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide
CID 39046052

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide?
The IUPAC name of N-but-3-ynyl-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide (CID 90537914) is N-but-3-ynyl-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide.
What is the SMILES notation for N-but-3-ynyl-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide?
The canonical SMILES for N-but-3-ynyl-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide is C#CCCNC(=O)C(=O)c1c(C)[nH]c2ccccc12.
What is the InChIKey of N-but-3-ynyl-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide?
The InChIKey is PTABDUPJHWQFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-3-4-9-16-15(19)14(18)13-10(2)17-12-8-6-5-7-11(12)13/h1,5-8,17H,4,9H2,2H3,(H,16,19).
What are the key properties of N-but-3-ynyl-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide?
N-but-3-ynyl-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide has a molecular weight of 254.29 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide is sourced from PubChem (CID 90537914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).