5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid

C25H23FN2O4S — CID 69246004

IUPAC5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(C(=O)O)c(-c4ccccc4F)c3c2)cc1
InChIInChI=1S/C25H23FN2O4S/c1-25(2,3)15-8-11-17(12-9-15)33(31,32)28-16-10-13-21-19(14-16)22(23(27-21)24(29)30)18-6-4-5-7-20(18)26/h4-14,27-28H,1-3H3,(H,29,30)
InChIKeyQRDMQQLINFZJFH-UHFFFAOYSA-N
MW466.53 g/mol
LogP5.77
Rot. Bonds5

About 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid

5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid (PubChem CID 69246004) has the molecular formula C25H23FN2O4S and a molecular weight of 466.53 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid
PubChem CID69246004
Molecular FormulaC25H23FN2O4S
Molecular Weight466.53 g/mol
Exact Mass466.14
IUPAC Name5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(C(=O)O)c(-c4ccccc4F)c3c2)cc1
InChIInChI=1S/C25H23FN2O4S/c1-25(2,3)15-8-11-17(12-9-15)33(31,32)28-16-10-13-21-19(14-16)22(23(27-21)24(29)30)18-6-4-5-7-20(18)26/h4-14,27-28H,1-3H3,(H,29,30)
InChIKeyQRDMQQLINFZJFH-UHFFFAOYSA-N
XLogP5.77
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,6-difluorophenyl)-1H-indole-2-carboxylic acid
CID 69245998
5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-chlorophenyl)-1H-indole-2-carboxylic acid
CID 68851208
4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid
CID 159239888
5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylic acid
CID 69245598
5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylthiophen-2-yl)-1H-indole-2-carboxylic acid
CID 69245884
3-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-1H-indole-2-carboxylic acid
CID 69244620
[5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-chlorophenyl)-1H-indol-2-yl] hydrogen carbonate
CID 68851500
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate
CID 68849323
5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-N-(2-hydroxyethyl)-1H-indole-2-carboxamide
CID 11649157
5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-N-(2-piperidin-1-ylethyl)-1H-indole-2-carboxamide
CID 58622320
5-[(4-tert-butylphenyl)sulfonylamino]-N-cycloheptyl-3-phenyl-1H-indole-2-carboxamide
CID 58622331
5-[(4-tert-butylphenyl)sulfonylamino]-N-[3-(dimethylamino)propyl]-3-phenyl-1H-indole-2-carboxamide
CID 58622313

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid (CID 69246004) is 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(C(=O)O)c(-c4ccccc4F)c3c2)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid?
The InChIKey is QRDMQQLINFZJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4S/c1-25(2,3)15-8-11-17(12-9-15)33(31,32)28-16-10-13-21-19(14-16)22(23(27-21)24(29)30)18-6-4-5-7-20(18)26/h4-14,27-28H,1-3H3,(H,29,30).
What are the key properties of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid?
5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid has a molecular weight of 466.53 g/mol, XLogP of 5.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 69246004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).