(2R)-9-(1-ethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one

C21H22N2O — CID 147634792

IUPAC(2R)-9-(1-ethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
SMILESCCn1c(-c2cccc3c2N[C@H](C)CC(=O)C3)cc2ccccc21
InChIInChI=1S/C21H22N2O/c1-3-23-19-10-5-4-7-15(19)13-20(23)18-9-6-8-16-12-17(24)11-14(2)22-21(16)18/h4-10,13-14,22H,3,11-12H2,1-2H3/t14-/m1/s1
InChIKeyGGKMOSSQIQHVGH-CQSZACIVSA-N
MW318.42 g/mol
LogP4.64
Rot. Bonds2

About (2R)-9-(1-ethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one

(2R)-9-(1-ethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one (PubChem CID 147634792) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is (2R)-9-(1-ethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one.

Molecular Properties

Compound Name(2R)-9-(1-ethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
PubChem CID147634792
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name(2R)-9-(1-ethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
SMILESCCn1c(-c2cccc3c2N[C@H](C)CC(=O)C3)cc2ccccc21
InChIInChI=1S/C21H22N2O/c1-3-23-19-10-5-4-7-15(19)13-20(23)18-9-6-8-16-12-17(24)11-14(2)22-21(16)18/h4-10,13-14,22H,3,11-12H2,1-2H3/t14-/m1/s1
InChIKeyGGKMOSSQIQHVGH-CQSZACIVSA-N
XLogP4.64
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-9-(1-ethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-9-(1-ethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The IUPAC name of (2R)-9-(1-ethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one (CID 147634792) is (2R)-9-(1-ethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one.
What is the SMILES notation for (2R)-9-(1-ethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The canonical SMILES for (2R)-9-(1-ethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one is CCn1c(-c2cccc3c2N[C@H](C)CC(=O)C3)cc2ccccc21.
What is the InChIKey of (2R)-9-(1-ethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The InChIKey is GGKMOSSQIQHVGH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N2O/c1-3-23-19-10-5-4-7-15(19)13-20(23)18-9-6-8-16-12-17(24)11-14(2)22-21(16)18/h4-10,13-14,22H,3,11-12H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-9-(1-ethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
(2R)-9-(1-ethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one has a molecular weight of 318.42 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-(1-ethylindol-2-yl)-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one is sourced from PubChem (CID 147634792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).