5-(1H-indol-5-yl)-1,2,4,5-tetrahydro-2-benzazepin-3-one

C18H16N2O — CID 24887406

IUPAC5-(1H-indol-5-yl)-1,2,4,5-tetrahydro-2-benzazepin-3-one
SMILESO=C1CC(c2ccc3[nH]ccc3c2)c2ccccc2CN1
InChIInChI=1S/C18H16N2O/c21-18-10-16(15-4-2-1-3-14(15)11-20-18)12-5-6-17-13(9-12)7-8-19-17/h1-9,16,19H,10-11H2,(H,20,21)
InChIKeyKQJNXPOOAZKGPM-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.32
Rot. Bonds1

About 5-(1H-indol-5-yl)-1,2,4,5-tetrahydro-2-benzazepin-3-one

5-(1H-indol-5-yl)-1,2,4,5-tetrahydro-2-benzazepin-3-one (PubChem CID 24887406) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 5-(1H-indol-5-yl)-1,2,4,5-tetrahydro-2-benzazepin-3-one.

Molecular Properties

Compound Name5-(1H-indol-5-yl)-1,2,4,5-tetrahydro-2-benzazepin-3-one
PubChem CID24887406
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name5-(1H-indol-5-yl)-1,2,4,5-tetrahydro-2-benzazepin-3-one
SMILESO=C1CC(c2ccc3[nH]ccc3c2)c2ccccc2CN1
InChIInChI=1S/C18H16N2O/c21-18-10-16(15-4-2-1-3-14(15)11-20-18)12-5-6-17-13(9-12)7-8-19-17/h1-9,16,19H,10-11H2,(H,20,21)
InChIKeyKQJNXPOOAZKGPM-UHFFFAOYSA-N
XLogP3.32
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-5-yl)-1,2,4,5-tetrahydro-2-benzazepin-3-one?
The IUPAC name of 5-(1H-indol-5-yl)-1,2,4,5-tetrahydro-2-benzazepin-3-one (CID 24887406) is 5-(1H-indol-5-yl)-1,2,4,5-tetrahydro-2-benzazepin-3-one.
What is the SMILES notation for 5-(1H-indol-5-yl)-1,2,4,5-tetrahydro-2-benzazepin-3-one?
The canonical SMILES for 5-(1H-indol-5-yl)-1,2,4,5-tetrahydro-2-benzazepin-3-one is O=C1CC(c2ccc3[nH]ccc3c2)c2ccccc2CN1.
What is the InChIKey of 5-(1H-indol-5-yl)-1,2,4,5-tetrahydro-2-benzazepin-3-one?
The InChIKey is KQJNXPOOAZKGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c21-18-10-16(15-4-2-1-3-14(15)11-20-18)12-5-6-17-13(9-12)7-8-19-17/h1-9,16,19H,10-11H2,(H,20,21).
What are the key properties of 5-(1H-indol-5-yl)-1,2,4,5-tetrahydro-2-benzazepin-3-one?
5-(1H-indol-5-yl)-1,2,4,5-tetrahydro-2-benzazepin-3-one has a molecular weight of 276.34 g/mol, XLogP of 3.32, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-5-yl)-1,2,4,5-tetrahydro-2-benzazepin-3-one is sourced from PubChem (CID 24887406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).