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

C18H17FN2O2S — CID 44567981

IUPAC6-(4-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESO=S(=O)(c1ccc(F)cc1)n1c2c(c3ccccc31)CCNCC2
InChIInChI=1S/C18H17FN2O2S/c19-13-5-7-14(8-6-13)24(22,23)21-17-4-2-1-3-15(17)16-9-11-20-12-10-18(16)21/h1-8,20H,9-12H2
InChIKeyHIMHWHBLSFUPSI-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.71
Rot. Bonds2

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

6-(4-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 44567981) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is 6-(4-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name6-(4-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID44567981
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Name6-(4-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESO=S(=O)(c1ccc(F)cc1)n1c2c(c3ccccc31)CCNCC2
InChIInChI=1S/C18H17FN2O2S/c19-13-5-7-14(8-6-13)24(22,23)21-17-4-2-1-3-15(17)16-9-11-20-12-10-18(16)21/h1-8,20H,9-12H2
InChIKeyHIMHWHBLSFUPSI-UHFFFAOYSA-N
XLogP2.71
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 6-(4-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (CID 44567981) is 6-(4-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 6-(4-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 6-(4-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is O=S(=O)(c1ccc(F)cc1)n1c2c(c3ccccc31)CCNCC2.
What is the InChIKey of 6-(4-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is HIMHWHBLSFUPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c19-13-5-7-14(8-6-13)24(22,23)21-17-4-2-1-3-15(17)16-9-11-20-12-10-18(16)21/h1-8,20H,9-12H2.
What are the key properties of 6-(4-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
6-(4-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 344.41 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 44567981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).