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

C22H26N2O2S — CID 118731175

IUPAC5-butyl-8-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
SMILESCCCCn1c2c(c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc31)CNCC2
InChIInChI=1S/C22H26N2O2S/c1-3-4-13-24-21-10-7-17(14-19(21)20-15-23-12-11-22(20)24)16-5-8-18(9-6-16)27(2,25)26/h5-10,14,23H,3-4,11-13,15H2,1-2H3
InChIKeySZHIVYRWAORKKD-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.16
Rot. Bonds5

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

5-butyl-8-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole (PubChem CID 118731175) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 5-butyl-8-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name5-butyl-8-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
PubChem CID118731175
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name5-butyl-8-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
SMILESCCCCn1c2c(c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc31)CNCC2
InChIInChI=1S/C22H26N2O2S/c1-3-4-13-24-21-10-7-17(14-19(21)20-15-23-12-11-22(20)24)16-5-8-18(9-6-16)27(2,25)26/h5-10,14,23H,3-4,11-13,15H2,1-2H3
InChIKeySZHIVYRWAORKKD-UHFFFAOYSA-N
XLogP4.16
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-butyl-8-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 5-butyl-8-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole (CID 118731175) is 5-butyl-8-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 5-butyl-8-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 5-butyl-8-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole is CCCCn1c2c(c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc31)CNCC2.
What is the InChIKey of 5-butyl-8-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The InChIKey is SZHIVYRWAORKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-3-4-13-24-21-10-7-17(14-19(21)20-15-23-12-11-22(20)24)16-5-8-18(9-6-16)27(2,25)26/h5-10,14,23H,3-4,11-13,15H2,1-2H3.
What are the key properties of 5-butyl-8-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole?
5-butyl-8-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole has a molecular weight of 382.53 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-8-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 118731175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).