4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynamide

C13H11NO2 — CID 170473217

IUPAC4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynamide
SMILESNC(=O)CC#Cc1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C13H11NO2/c14-13(16)3-1-2-9-4-5-10-6-7-12(15)11(10)8-9/h4-5,8H,3,6-7H2,(H2,14,16)
InChIKeyKIJRYPDEKORDQU-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.04
Rot. Bonds1

About 4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynamide

4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynamide (PubChem CID 170473217) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynamide.

Molecular Properties

Compound Name4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynamide
PubChem CID170473217
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynamide
SMILESNC(=O)CC#Cc1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C13H11NO2/c14-13(16)3-1-2-9-4-5-10-6-7-12(15)11(10)8-9/h4-5,8H,3,6-7H2,(H2,14,16)
InChIKeyKIJRYPDEKORDQU-UHFFFAOYSA-N
XLogP1.04
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Methyl-1-indanone
CID 10130031
4,7-Dimethyl-1-indanone
CID 220094
6-Methyl-1-indanone
CID 2795093
1-Oxo-1H-indene-5-carboxylic acid amide
CID 10607308
5-(phenylethynyl)-2,3-dihydro-1H-inden-1-one
CID 53319730
6-methyl-2-methylidene-3H-inden-1-one
CID 58198133
5,6-Dimethyl-1-indanone
CID 27878
5-methyl-2,3-dihydro-1H-indene-1,3-dione
CID 15140871
5-methyl-2-methylidene-3H-inden-1-one
CID 85804502
1-oxo-2,3-dihydro-1H-indene-5-carbonitrile
CID 312896
2,3-dihydro-1H-cyclopenta[g]naphthalene-5,8-dione
CID 162659793
1-(2,3-Dihydro-1H-inden-5-yl)ethan-1-one
CID 233976

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynamide?
The IUPAC name of 4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynamide (CID 170473217) is 4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynamide.
What is the SMILES notation for 4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynamide?
The canonical SMILES for 4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynamide is NC(=O)CC#Cc1ccc2c(c1)C(=O)CC2.
What is the InChIKey of 4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynamide?
The InChIKey is KIJRYPDEKORDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c14-13(16)3-1-2-9-4-5-10-6-7-12(15)11(10)8-9/h4-5,8H,3,6-7H2,(H2,14,16).
What are the key properties of 4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynamide?
4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynamide has a molecular weight of 213.24 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynamide is sourced from PubChem (CID 170473217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).