8-(4-methylsulfonylphenyl)-5-octyl-1,2,3,4-tetrahydropyrido[4,3-b]indole

C26H34N2O2S — CID 72550748

IUPAC8-(4-methylsulfonylphenyl)-5-octyl-1,2,3,4-tetrahydropyrido[4,3-b]indole
SMILESCCCCCCCCn1c2c(c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc31)CNCC2
InChIInChI=1S/C26H34N2O2S/c1-3-4-5-6-7-8-17-28-25-14-11-21(18-23(25)24-19-27-16-15-26(24)28)20-9-12-22(13-10-20)31(2,29)30/h9-14,18,27H,3-8,15-17,19H2,1-2H3
InChIKeyIHEQUDHSBLIGIK-UHFFFAOYSA-N
MW438.64 g/mol
LogP5.72
Rot. Bonds9

About 8-(4-methylsulfonylphenyl)-5-octyl-1,2,3,4-tetrahydropyrido[4,3-b]indole

8-(4-methylsulfonylphenyl)-5-octyl-1,2,3,4-tetrahydropyrido[4,3-b]indole (PubChem CID 72550748) has the molecular formula C26H34N2O2S and a molecular weight of 438.64 g/mol. Its IUPAC name is 8-(4-methylsulfonylphenyl)-5-octyl-1,2,3,4-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-(4-methylsulfonylphenyl)-5-octyl-1,2,3,4-tetrahydropyrido[4,3-b]indole
PubChem CID72550748
Molecular FormulaC26H34N2O2S
Molecular Weight438.64 g/mol
Exact Mass438.23
IUPAC Name8-(4-methylsulfonylphenyl)-5-octyl-1,2,3,4-tetrahydropyrido[4,3-b]indole
SMILESCCCCCCCCn1c2c(c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc31)CNCC2
InChIInChI=1S/C26H34N2O2S/c1-3-4-5-6-7-8-17-28-25-14-11-21(18-23(25)24-19-27-16-15-26(24)28)20-9-12-22(13-10-20)31(2,29)30/h9-14,18,27H,3-8,15-17,19H2,1-2H3
InChIKeyIHEQUDHSBLIGIK-UHFFFAOYSA-N
XLogP5.72
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methylsulfonylphenyl)-5-octyl-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 8-(4-methylsulfonylphenyl)-5-octyl-1,2,3,4-tetrahydropyrido[4,3-b]indole (CID 72550748) is 8-(4-methylsulfonylphenyl)-5-octyl-1,2,3,4-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-(4-methylsulfonylphenyl)-5-octyl-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 8-(4-methylsulfonylphenyl)-5-octyl-1,2,3,4-tetrahydropyrido[4,3-b]indole is CCCCCCCCn1c2c(c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc31)CNCC2.
What is the InChIKey of 8-(4-methylsulfonylphenyl)-5-octyl-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The InChIKey is IHEQUDHSBLIGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2S/c1-3-4-5-6-7-8-17-28-25-14-11-21(18-23(25)24-19-27-16-15-26(24)28)20-9-12-22(13-10-20)31(2,29)30/h9-14,18,27H,3-8,15-17,19H2,1-2H3.
What are the key properties of 8-(4-methylsulfonylphenyl)-5-octyl-1,2,3,4-tetrahydropyrido[4,3-b]indole?
8-(4-methylsulfonylphenyl)-5-octyl-1,2,3,4-tetrahydropyrido[4,3-b]indole has a molecular weight of 438.64 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylsulfonylphenyl)-5-octyl-1,2,3,4-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 72550748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).