3-oxo-N-(2-phenyl-1H-indol-4-yl)butanamide

C18H16N2O2 — CID 91692015

IUPAC3-oxo-N-(2-phenyl-1H-indol-4-yl)butanamide
SMILESCC(=O)CC(=O)Nc1cccc2[nH]c(-c3ccccc3)cc12
InChIInChI=1S/C18H16N2O2/c1-12(21)10-18(22)20-16-9-5-8-15-14(16)11-17(19-15)13-6-3-2-4-7-13/h2-9,11,19H,10H2,1H3,(H,20,22)
InChIKeyZZKORDJTSKJWHQ-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.75
Rot. Bonds4

About 3-oxo-N-(2-phenyl-1H-indol-4-yl)butanamide

3-oxo-N-(2-phenyl-1H-indol-4-yl)butanamide (PubChem CID 91692015) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-oxo-N-(2-phenyl-1H-indol-4-yl)butanamide.

Molecular Properties

Compound Name3-oxo-N-(2-phenyl-1H-indol-4-yl)butanamide
PubChem CID91692015
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name3-oxo-N-(2-phenyl-1H-indol-4-yl)butanamide
SMILESCC(=O)CC(=O)Nc1cccc2[nH]c(-c3ccccc3)cc12
InChIInChI=1S/C18H16N2O2/c1-12(21)10-18(22)20-16-9-5-8-15-14(16)11-17(19-15)13-6-3-2-4-7-13/h2-9,11,19H,10H2,1H3,(H,20,22)
InChIKeyZZKORDJTSKJWHQ-UHFFFAOYSA-N
XLogP3.75
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(2-phenyl-1H-indol-4-yl)butanamide?
The IUPAC name of 3-oxo-N-(2-phenyl-1H-indol-4-yl)butanamide (CID 91692015) is 3-oxo-N-(2-phenyl-1H-indol-4-yl)butanamide.
What is the SMILES notation for 3-oxo-N-(2-phenyl-1H-indol-4-yl)butanamide?
The canonical SMILES for 3-oxo-N-(2-phenyl-1H-indol-4-yl)butanamide is CC(=O)CC(=O)Nc1cccc2[nH]c(-c3ccccc3)cc12.
What is the InChIKey of 3-oxo-N-(2-phenyl-1H-indol-4-yl)butanamide?
The InChIKey is ZZKORDJTSKJWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-12(21)10-18(22)20-16-9-5-8-15-14(16)11-17(19-15)13-6-3-2-4-7-13/h2-9,11,19H,10H2,1H3,(H,20,22).
What are the key properties of 3-oxo-N-(2-phenyl-1H-indol-4-yl)butanamide?
3-oxo-N-(2-phenyl-1H-indol-4-yl)butanamide has a molecular weight of 292.34 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(2-phenyl-1H-indol-4-yl)butanamide is sourced from PubChem (CID 91692015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).