2-methyl-8-(4-methylsulfonylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C27H36N2O2S — CID 72550747

IUPAC2-methyl-8-(4-methylsulfonylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCCCCCCCCn1c2c(c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc31)CN(C)CC2
InChIInChI=1S/C27H36N2O2S/c1-4-5-6-7-8-9-17-29-26-15-12-22(21-10-13-23(14-11-21)32(3,30)31)19-24(26)25-20-28(2)18-16-27(25)29/h10-15,19H,4-9,16-18,20H2,1-3H3
InChIKeyMCHRYLWQZGOCBY-UHFFFAOYSA-N
MW452.66 g/mol
LogP6.06
Rot. Bonds9

About 2-methyl-8-(4-methylsulfonylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole

2-methyl-8-(4-methylsulfonylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 72550747) has the molecular formula C27H36N2O2S and a molecular weight of 452.66 g/mol. Its IUPAC name is 2-methyl-8-(4-methylsulfonylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2-methyl-8-(4-methylsulfonylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID72550747
Molecular FormulaC27H36N2O2S
Molecular Weight452.66 g/mol
Exact Mass452.25
IUPAC Name2-methyl-8-(4-methylsulfonylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCCCCCCCCn1c2c(c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc31)CN(C)CC2
InChIInChI=1S/C27H36N2O2S/c1-4-5-6-7-8-9-17-29-26-15-12-22(21-10-13-23(14-11-21)32(3,30)31)19-24(26)25-20-28(2)18-16-27(25)29/h10-15,19H,4-9,16-18,20H2,1-3H3
InChIKeyMCHRYLWQZGOCBY-UHFFFAOYSA-N
XLogP6.06
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 56.06
H-Bond Donors ≤ 50
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 2-methyl-8-(4-methylsulfonylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2-methyl-8-(4-methylsulfonylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 72550747) is 2-methyl-8-(4-methylsulfonylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2-methyl-8-(4-methylsulfonylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2-methyl-8-(4-methylsulfonylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole is CCCCCCCCn1c2c(c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc31)CN(C)CC2.
What is the InChIKey of 2-methyl-8-(4-methylsulfonylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is MCHRYLWQZGOCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2S/c1-4-5-6-7-8-9-17-29-26-15-12-22(21-10-13-23(14-11-21)32(3,30)31)19-24(26)25-20-28(2)18-16-27(25)29/h10-15,19H,4-9,16-18,20H2,1-3H3.
What are the key properties of 2-methyl-8-(4-methylsulfonylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
2-methyl-8-(4-methylsulfonylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 452.66 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(4-methylsulfonylphenyl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 72550747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).