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

C19H20N2O2S — CID 44567986

IUPAC6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCNCC3)cc1
InChIInChI=1S/C19H20N2O2S/c1-14-6-8-15(9-7-14)24(22,23)21-18-5-3-2-4-16(18)17-10-12-20-13-11-19(17)21/h2-9,20H,10-13H2,1H3
InChIKeyLXDIYGJJOWTGAR-UHFFFAOYSA-N
MW340.45 g/mol
LogP2.87
Rot. Bonds2

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

6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 44567986) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID44567986
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCNCC3)cc1
InChIInChI=1S/C19H20N2O2S/c1-14-6-8-15(9-7-14)24(22,23)21-18-5-3-2-4-16(18)17-10-12-20-13-11-19(17)21/h2-9,20H,10-13H2,1H3
InChIKeyLXDIYGJJOWTGAR-UHFFFAOYSA-N
XLogP2.87
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (CID 44567986) is 6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCNCC3)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is LXDIYGJJOWTGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-14-6-8-15(9-7-14)24(22,23)21-18-5-3-2-4-16(18)17-10-12-20-13-11-19(17)21/h2-9,20H,10-13H2,1H3.
What are the key properties of 6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 340.45 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 44567986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).