2-[(4R)-5-oxo-2,3,4,6-tetrahydro-1H-azepino[4,5-b]indol-3-ium-4-yl]-N-phenylacetamide

C20H20N3O2+ — CID 8016311

IUPAC2-[(4R)-5-oxo-2,3,4,6-tetrahydro-1H-azepino[4,5-b]indol-3-ium-4-yl]-N-phenylacetamide
SMILESO=C(C[C@H]1[NH2+]CCc2c([nH]c3ccccc23)C1=O)Nc1ccccc1
InChIInChI=1S/C20H19N3O2/c24-18(22-13-6-2-1-3-7-13)12-17-20(25)19-15(10-11-21-17)14-8-4-5-9-16(14)23-19/h1-9,17,21,23H,10-12H2,(H,22,24)/p+1/t17-/m1/s1
InChIKeyXFJQLPHHGKAXEN-QGZVFWFLSA-O
MW334.40 g/mol
LogP1.87
Rot. Bonds3

About 2-[(4R)-5-oxo-2,3,4,6-tetrahydro-1H-azepino[4,5-b]indol-3-ium-4-yl]-N-phenylacetamide

2-[(4R)-5-oxo-2,3,4,6-tetrahydro-1H-azepino[4,5-b]indol-3-ium-4-yl]-N-phenylacetamide (PubChem CID 8016311) has the molecular formula C20H20N3O2+ and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[(4R)-5-oxo-2,3,4,6-tetrahydro-1H-azepino[4,5-b]indol-3-ium-4-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4R)-5-oxo-2,3,4,6-tetrahydro-1H-azepino[4,5-b]indol-3-ium-4-yl]-N-phenylacetamide
PubChem CID8016311
Molecular FormulaC20H20N3O2+
Molecular Weight334.40 g/mol
Exact Mass334.16
IUPAC Name2-[(4R)-5-oxo-2,3,4,6-tetrahydro-1H-azepino[4,5-b]indol-3-ium-4-yl]-N-phenylacetamide
SMILESO=C(C[C@H]1[NH2+]CCc2c([nH]c3ccccc23)C1=O)Nc1ccccc1
InChIInChI=1S/C20H19N3O2/c24-18(22-13-6-2-1-3-7-13)12-17-20(25)19-15(10-11-21-17)14-8-4-5-9-16(14)23-19/h1-9,17,21,23H,10-12H2,(H,22,24)/p+1/t17-/m1/s1
InChIKeyXFJQLPHHGKAXEN-QGZVFWFLSA-O
XLogP1.87
TPSA78.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-5-oxo-2,3,4,6-tetrahydro-1H-azepino[4,5-b]indol-3-ium-4-yl]-N-phenylacetamide?
The IUPAC name of 2-[(4R)-5-oxo-2,3,4,6-tetrahydro-1H-azepino[4,5-b]indol-3-ium-4-yl]-N-phenylacetamide (CID 8016311) is 2-[(4R)-5-oxo-2,3,4,6-tetrahydro-1H-azepino[4,5-b]indol-3-ium-4-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(4R)-5-oxo-2,3,4,6-tetrahydro-1H-azepino[4,5-b]indol-3-ium-4-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(4R)-5-oxo-2,3,4,6-tetrahydro-1H-azepino[4,5-b]indol-3-ium-4-yl]-N-phenylacetamide is O=C(C[C@H]1[NH2+]CCc2c([nH]c3ccccc23)C1=O)Nc1ccccc1.
What is the InChIKey of 2-[(4R)-5-oxo-2,3,4,6-tetrahydro-1H-azepino[4,5-b]indol-3-ium-4-yl]-N-phenylacetamide?
The InChIKey is XFJQLPHHGKAXEN-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H19N3O2/c24-18(22-13-6-2-1-3-7-13)12-17-20(25)19-15(10-11-21-17)14-8-4-5-9-16(14)23-19/h1-9,17,21,23H,10-12H2,(H,22,24)/p+1/t17-/m1/s1.
What are the key properties of 2-[(4R)-5-oxo-2,3,4,6-tetrahydro-1H-azepino[4,5-b]indol-3-ium-4-yl]-N-phenylacetamide?
2-[(4R)-5-oxo-2,3,4,6-tetrahydro-1H-azepino[4,5-b]indol-3-ium-4-yl]-N-phenylacetamide has a molecular weight of 334.40 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-5-oxo-2,3,4,6-tetrahydro-1H-azepino[4,5-b]indol-3-ium-4-yl]-N-phenylacetamide is sourced from PubChem (CID 8016311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).