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

C25H23ClN2O4S — CID 68851208

IUPAC5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-chlorophenyl)-1H-indole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(C(=O)O)c(-c4cccc(Cl)c4)c3c2)cc1
InChIInChI=1S/C25H23ClN2O4S/c1-25(2,3)16-7-10-19(11-8-16)33(31,32)28-18-9-12-21-20(14-18)22(23(27-21)24(29)30)15-5-4-6-17(26)13-15/h4-14,27-28H,1-3H3,(H,29,30)
InChIKeyMMDIAZHSMIFWPU-UHFFFAOYSA-N
MW482.99 g/mol
LogP6.28
Rot. Bonds5

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

5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-chlorophenyl)-1H-indole-2-carboxylic acid (PubChem CID 68851208) has the molecular formula C25H23ClN2O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-chlorophenyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-chlorophenyl)-1H-indole-2-carboxylic acid
PubChem CID68851208
Molecular FormulaC25H23ClN2O4S
Molecular Weight482.99 g/mol
Exact Mass482.11
IUPAC Name5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-chlorophenyl)-1H-indole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(C(=O)O)c(-c4cccc(Cl)c4)c3c2)cc1
InChIInChI=1S/C25H23ClN2O4S/c1-25(2,3)16-7-10-19(11-8-16)33(31,32)28-18-9-12-21-20(14-18)22(23(27-21)24(29)30)15-5-4-6-17(26)13-15/h4-14,27-28H,1-3H3,(H,29,30)
InChIKeyMMDIAZHSMIFWPU-UHFFFAOYSA-N
XLogP6.28
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-tert-butylphenyl)sulfonylamino]-N-[(3-chlorophenyl)methyl]-3-phenyl-1H-indole-2-carboxamide
CID 58622297
5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,6-difluorophenyl)-1H-indole-2-carboxylic acid
CID 69245998
4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid
CID 159239888
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-fluorophenyl)-1H-indole-2-carboxylic acid
CID 69246004
ethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indole-2-carboxylate
CID 69244729
4-tert-butyl-N-[2-[2-(4-chlorophenyl)cyclopropanecarbonyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide
CID 143202660
5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylthiophen-2-yl)-1H-indole-2-carboxylic acid
CID 69245884
5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-N-(2-hydroxyethyl)-1H-indole-2-carboxamide
CID 11649157
5-[(4-tert-butylphenyl)sulfonylamino]-N-cycloheptyl-3-phenyl-1H-indole-2-carboxamide
CID 58622331
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate
CID 68849323
5-(4-tert-butylanilino)-3-phenyl-1H-indole-2-carboxylic acid
CID 141115498

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-chlorophenyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-chlorophenyl)-1H-indole-2-carboxylic acid (CID 68851208) is 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-chlorophenyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-chlorophenyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-chlorophenyl)-1H-indole-2-carboxylic acid is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(C(=O)O)c(-c4cccc(Cl)c4)c3c2)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-chlorophenyl)-1H-indole-2-carboxylic acid?
The InChIKey is MMDIAZHSMIFWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S/c1-25(2,3)16-7-10-19(11-8-16)33(31,32)28-18-9-12-21-20(14-18)22(23(27-21)24(29)30)15-5-4-6-17(26)13-15/h4-14,27-28H,1-3H3,(H,29,30).
What are the key properties of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-chlorophenyl)-1H-indole-2-carboxylic acid?
5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-chlorophenyl)-1H-indole-2-carboxylic acid has a molecular weight of 482.99 g/mol, XLogP of 6.28, 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-(3-chlorophenyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68851208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).