2-(2-phenylethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid

C20H20N2O4S — CID 113081896

IUPAC2-(2-phenylethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c3c(c2c1)CN(S(=O)(=O)CCc1ccccc1)CC3
InChIInChI=1S/C20H20N2O4S/c23-20(24)15-6-7-18-16(12-15)17-13-22(10-8-19(17)21-18)27(25,26)11-9-14-4-2-1-3-5-14/h1-7,12,21H,8-11,13H2,(H,23,24)
InChIKeyDGGSCPWQPATLKB-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.80
Rot. Bonds5

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

2-(2-phenylethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid (PubChem CID 113081896) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-(2-phenylethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name2-(2-phenylethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
PubChem CID113081896
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name2-(2-phenylethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c3c(c2c1)CN(S(=O)(=O)CCc1ccccc1)CC3
InChIInChI=1S/C20H20N2O4S/c23-20(24)15-6-7-18-16(12-15)17-13-22(10-8-19(17)21-18)27(25,26)11-9-14-4-2-1-3-5-14/h1-7,12,21H,8-11,13H2,(H,23,24)
InChIKeyDGGSCPWQPATLKB-UHFFFAOYSA-N
XLogP2.80
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.80
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-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081876
8-tert-butyl-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089514
2-(2-chloroethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 107651021
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-(furan-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081820
2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089291
2-propanoyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 56766556
benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate;benzyl 2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 158314893
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
CID 42506667
2-[4-(dimethylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 75414304
2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081838

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The IUPAC name of 2-(2-phenylethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid (CID 113081896) is 2-(2-phenylethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for 2-(2-phenylethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for 2-(2-phenylethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid is O=C(O)c1ccc2[nH]c3c(c2c1)CN(S(=O)(=O)CCc1ccccc1)CC3.
What is the InChIKey of 2-(2-phenylethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The InChIKey is DGGSCPWQPATLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c23-20(24)15-6-7-18-16(12-15)17-13-22(10-8-19(17)21-18)27(25,26)11-9-14-4-2-1-3-5-14/h1-7,12,21H,8-11,13H2,(H,23,24).
What are the key properties of 2-(2-phenylethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
2-(2-phenylethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid has a molecular weight of 384.46 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 113081896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).