1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid

C28H30N2O4S — CID 71075001

IUPAC1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C28H30N2O4S/c1-18-19(2)30(25-15-14-22(27(31)32)16-24(18)25)17-20-10-12-21(13-11-20)23-8-6-7-9-26(23)35(33,34)29-28(3,4)5/h6-16,29H,17H2,1-5H3,(H,31,32)
InChIKeyQMLXGQJJGLMJIL-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.75
Rot. Bonds6

About 1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid

1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid (PubChem CID 71075001) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is 1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
PubChem CID71075001
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Name1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C28H30N2O4S/c1-18-19(2)30(25-15-14-22(27(31)32)16-24(18)25)17-20-10-12-21(13-11-20)23-8-6-7-9-26(23)35(33,34)29-28(3,4)5/h6-16,29H,17H2,1-5H3,(H,31,32)
InChIKeyQMLXGQJJGLMJIL-UHFFFAOYSA-N
XLogP5.75
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.75
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

1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
N-[(3-hydroxyphenyl)methyl]-2,3-dimethyl-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide
CID 174231881
tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 160750444
tert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate
CID 71099414
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 144948501
N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123
ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate
CID 71075103
2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 159868446
2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 71074997
2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074845
2-[4-[[5-[[4-[amino(hydroxy)amino]phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 144948606
2-[4-[[2,3-dimethyl-5-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethenyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 89285546

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid?
The IUPAC name of 1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid (CID 71075001) is 1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid.
What is the SMILES notation for 1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid?
The canonical SMILES for 1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cc2)c2ccc(C(=O)O)cc12.
What is the InChIKey of 1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid?
The InChIKey is QMLXGQJJGLMJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-18-19(2)30(25-15-14-22(27(31)32)16-24(18)25)17-20-10-12-21(13-11-20)23-8-6-7-9-26(23)35(33,34)29-28(3,4)5/h6-16,29H,17H2,1-5H3,(H,31,32).
What are the key properties of 1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid?
1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid has a molecular weight of 490.63 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 71075001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).