1-[4-(dimethylsulfamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C20H21N3O4S — CID 4555363

IUPAC1-[4-(dimethylsulfamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C20H21N3O4S/c1-23(2)28(26,27)13-9-7-12(8-10-13)18-19-15(11-17(22-18)20(24)25)14-5-3-4-6-16(14)21-19/h3-10,17-18,21-22H,11H2,1-2H3,(H,24,25)
InChIKeyRASBADNQYXQDFJ-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.11
Rot. Bonds4

About 1-[4-(dimethylsulfamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

1-[4-(dimethylsulfamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 4555363) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-[4-(dimethylsulfamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(dimethylsulfamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID4555363
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name1-[4-(dimethylsulfamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C20H21N3O4S/c1-23(2)28(26,27)13-9-7-12(8-10-13)18-19-15(11-17(22-18)20(24)25)14-5-3-4-6-16(14)21-19/h3-10,17-18,21-22H,11H2,1-2H3,(H,24,25)
InChIKeyRASBADNQYXQDFJ-UHFFFAOYSA-N
XLogP2.11
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R)-1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 906115
(1S,3S)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 712336
(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
(1R,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 2246123
1-[4-[hydroxy(oxido)amino]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 163178179
(1S,3S)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744952
(1S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 134849253
(1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 6996466
(1S,3R)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 833897
methyl 1-[4-(benzenesulfonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 5180333
1-(2-methyl-1,3-dihydroisoindol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 67677960
1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
CID 143079480

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylsulfamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-[4-(dimethylsulfamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 4555363) is 1-[4-(dimethylsulfamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-[4-(dimethylsulfamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-[4-(dimethylsulfamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is CN(C)S(=O)(=O)c1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1.
What is the InChIKey of 1-[4-(dimethylsulfamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is RASBADNQYXQDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-23(2)28(26,27)13-9-7-12(8-10-13)18-19-15(11-17(22-18)20(24)25)14-5-3-4-6-16(14)21-19/h3-10,17-18,21-22H,11H2,1-2H3,(H,24,25).
What are the key properties of 1-[4-(dimethylsulfamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
1-[4-(dimethylsulfamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylsulfamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 4555363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).