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

C21H21N3O5S — CID 75414304

IUPAC2-[4-(dimethylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2CCc3[nH]c4ccc(C(=O)O)cc4c3C2)cc1
InChIInChI=1S/C21H21N3O5S/c1-23(2)30(28,29)15-6-3-13(4-7-15)20(25)24-10-9-19-17(12-24)16-11-14(21(26)27)5-8-18(16)22-19/h3-8,11,22H,9-10,12H2,1-2H3,(H,26,27)
InChIKeyHWTFWENRYTVKSX-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.31
Rot. Bonds4

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

2-[4-(dimethylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid (PubChem CID 75414304) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[4-(dimethylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name2-[4-(dimethylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
PubChem CID75414304
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name2-[4-(dimethylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2CCc3[nH]c4ccc(C(=O)O)cc4c3C2)cc1
InChIInChI=1S/C21H21N3O5S/c1-23(2)30(28,29)15-6-3-13(4-7-15)20(25)24-10-9-19-17(12-24)16-11-14(21(26)27)5-8-18(16)22-19/h3-8,11,22H,9-10,12H2,1-2H3,(H,26,27)
InChIKeyHWTFWENRYTVKSX-UHFFFAOYSA-N
XLogP2.31
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081838
methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
2-propanoyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 56766556
methyl 2-[4-(phenylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32758204
2-(furan-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 113081820
(4-bromophenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849584
N,N-dimethyl-4-(4-oxopiperidine-1-carbonyl)benzenesulfonamide
CID 2556261
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 167927005
methyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757120
[4-(4-ethylphenyl)phenyl]-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 141122674
[4-[hydroxy(oxido)amino]phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 163134298

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The IUPAC name of 2-[4-(dimethylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid (CID 75414304) is 2-[4-(dimethylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for 2-[4-(dimethylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for 2-[4-(dimethylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid is CN(C)S(=O)(=O)c1ccc(C(=O)N2CCc3[nH]c4ccc(C(=O)O)cc4c3C2)cc1.
What is the InChIKey of 2-[4-(dimethylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
The InChIKey is HWTFWENRYTVKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-23(2)30(28,29)15-6-3-13(4-7-15)20(25)24-10-9-19-17(12-24)16-11-14(21(26)27)5-8-18(16)22-19/h3-8,11,22H,9-10,12H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-(dimethylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid?
2-[4-(dimethylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid has a molecular weight of 427.48 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylsulfamoyl)benzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 75414304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).