2-butylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid

C16H20N2O4S — CID 113081876

IUPAC2-butylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCc2[nH]c3ccc(C(=O)O)cc3c2C1
InChIInChI=1S/C16H20N2O4S/c1-2-3-8-23(21,22)18-7-6-15-13(10-18)12-9-11(16(19)20)4-5-14(12)17-15/h4-5,9,17H,2-3,6-8,10H2,1H3,(H,19,20)
InChIKeyPFSPGXSQILGZDB-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.35
Rot. Bonds5

About 2-butylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid

2-butylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid (PubChem CID 113081876) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-butylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name2-butylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
PubChem CID113081876
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name2-butylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCc2[nH]c3ccc(C(=O)O)cc3c2C1
InChIInChI=1S/C16H20N2O4S/c1-2-3-8-23(21,22)18-7-6-15-13(10-18)12-9-11(16(19)20)4-5-14(12)17-15/h4-5,9,17H,2-3,6-8,10H2,1H3,(H,19,20)
InChIKeyPFSPGXSQILGZDB-UHFFFAOYSA-N
XLogP2.35
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089291
2-(2-phenylethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081896
8-tert-butyl-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089514
8-fluoro-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 47071855
8-methoxy-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089353
2-butylsulfonyl-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090234
2-propanoyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 56766556
6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090120
2-[4-(dimethylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 75414304
2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 107651021
2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081838
2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 167927330

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The IUPAC name of 2-butylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid (CID 113081876) is 2-butylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for 2-butylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for 2-butylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid is CCCCS(=O)(=O)N1CCc2[nH]c3ccc(C(=O)O)cc3c2C1.
What is the InChIKey of 2-butylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The InChIKey is PFSPGXSQILGZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-2-3-8-23(21,22)18-7-6-15-13(10-18)12-9-11(16(19)20)4-5-14(12)17-15/h4-5,9,17H,2-3,6-8,10H2,1H3,(H,19,20).
What are the key properties of 2-butylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
2-butylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid has a molecular weight of 336.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 113081876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).