6-[2-(benzenesulfonyl)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

C20H22N2O2S — CID 22396915

IUPAC6-[2-(benzenesulfonyl)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESO=S(=O)(CCn1c2c(c3ccccc31)CCNCC2)c1ccccc1
InChIInChI=1S/C20H22N2O2S/c23-25(24,16-6-2-1-3-7-16)15-14-22-19-9-5-4-8-17(19)18-10-12-21-13-11-20(18)22/h1-9,21H,10-15H2
InChIKeyVFSPVKQRIDCDFX-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.80
Rot. Bonds4

About 6-[2-(benzenesulfonyl)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

6-[2-(benzenesulfonyl)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 22396915) has the molecular formula C20H22N2O2S and a molecular weight of 354.47 g/mol. Its IUPAC name is 6-[2-(benzenesulfonyl)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name6-[2-(benzenesulfonyl)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID22396915
Molecular FormulaC20H22N2O2S
Molecular Weight354.47 g/mol
Exact Mass354.14
IUPAC Name6-[2-(benzenesulfonyl)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESO=S(=O)(CCn1c2c(c3ccccc31)CCNCC2)c1ccccc1
InChIInChI=1S/C20H22N2O2S/c23-25(24,16-6-2-1-3-7-16)15-14-22-19-9-5-4-8-17(19)18-10-12-21-13-11-20(18)22/h1-9,21H,10-15H2
InChIKeyVFSPVKQRIDCDFX-UHFFFAOYSA-N
XLogP2.80
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[2-(benzenesulfonyl)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 6-[2-(benzenesulfonyl)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (CID 22396915) is 6-[2-(benzenesulfonyl)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 6-[2-(benzenesulfonyl)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 6-[2-(benzenesulfonyl)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is O=S(=O)(CCn1c2c(c3ccccc31)CCNCC2)c1ccccc1.
What is the InChIKey of 6-[2-(benzenesulfonyl)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is VFSPVKQRIDCDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c23-25(24,16-6-2-1-3-7-16)15-14-22-19-9-5-4-8-17(19)18-10-12-21-13-11-20(18)22/h1-9,21H,10-15H2.
What are the key properties of 6-[2-(benzenesulfonyl)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
6-[2-(benzenesulfonyl)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 354.47 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(benzenesulfonyl)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 22396915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).