N-(3-cyano-4,5,6,7-tetrahydro-1H-indol-2-yl)-3-oxobutanamide

C13H15N3O2 — CID 14363550

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1H-indol-2-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1[nH]c2c(c1C#N)CCCC2
InChIInChI=1S/C13H15N3O2/c1-8(17)6-12(18)16-13-10(7-14)9-4-2-3-5-11(9)15-13/h15H,2-6H2,1H3,(H,16,18)
InChIKeyAEIRQYBSMUIMIL-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.68
Rot. Bonds3

About N-(3-cyano-4,5,6,7-tetrahydro-1H-indol-2-yl)-3-oxobutanamide

N-(3-cyano-4,5,6,7-tetrahydro-1H-indol-2-yl)-3-oxobutanamide (PubChem CID 14363550) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1H-indol-2-yl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1H-indol-2-yl)-3-oxobutanamide
PubChem CID14363550
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1H-indol-2-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1[nH]c2c(c1C#N)CCCC2
InChIInChI=1S/C13H15N3O2/c1-8(17)6-12(18)16-13-10(7-14)9-4-2-3-5-11(9)15-13/h15H,2-6H2,1H3,(H,16,18)
InChIKeyAEIRQYBSMUIMIL-UHFFFAOYSA-N
XLogP1.68
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-(3-cyano-4,5,6,7-tetrahydro-1H-indol-2-yl)-3-oxobutanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1H-indol-2-yl)-3-oxobutanamide (CID 14363550) is N-(3-cyano-4,5,6,7-tetrahydro-1H-indol-2-yl)-3-oxobutanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1H-indol-2-yl)-3-oxobutanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1H-indol-2-yl)-3-oxobutanamide is CC(=O)CC(=O)Nc1[nH]c2c(c1C#N)CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1H-indol-2-yl)-3-oxobutanamide?
The InChIKey is AEIRQYBSMUIMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8(17)6-12(18)16-13-10(7-14)9-4-2-3-5-11(9)15-13/h15H,2-6H2,1H3,(H,16,18).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1H-indol-2-yl)-3-oxobutanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1H-indol-2-yl)-3-oxobutanamide has a molecular weight of 245.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1H-indol-2-yl)-3-oxobutanamide is sourced from PubChem (CID 14363550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).