1-ethyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C20H21FN2O2S — CID 3666968

IUPAC1-ethyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCC1c2[nH]c3ccccc3c2CCN1S(=O)(=O)c1cc(F)ccc1C
InChIInChI=1S/C20H21FN2O2S/c1-3-18-20-16(15-6-4-5-7-17(15)22-20)10-11-23(18)26(24,25)19-12-14(21)9-8-13(19)2/h4-9,12,18,22H,3,10-11H2,1-2H3
InChIKeyKUYHTYODLVOIPU-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.31
Rot. Bonds3

About 1-ethyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-ethyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 3666968) has the molecular formula C20H21FN2O2S and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-ethyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-ethyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID3666968
Molecular FormulaC20H21FN2O2S
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC Name1-ethyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCC1c2[nH]c3ccccc3c2CCN1S(=O)(=O)c1cc(F)ccc1C
InChIInChI=1S/C20H21FN2O2S/c1-3-18-20-16(15-6-4-5-7-17(15)22-20)10-11-23(18)26(24,25)19-12-14(21)9-8-13(19)2/h4-9,12,18,22H,3,10-11H2,1-2H3
InChIKeyKUYHTYODLVOIPU-UHFFFAOYSA-N
XLogP4.31
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
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 1-ethyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-ethyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 3666968) is 1-ethyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-ethyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-ethyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCC1c2[nH]c3ccccc3c2CCN1S(=O)(=O)c1cc(F)ccc1C.
What is the InChIKey of 1-ethyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is KUYHTYODLVOIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2S/c1-3-18-20-16(15-6-4-5-7-17(15)22-20)10-11-23(18)26(24,25)19-12-14(21)9-8-13(19)2/h4-9,12,18,22H,3,10-11H2,1-2H3.
What are the key properties of 1-ethyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-ethyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 372.47 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 3666968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).