2-[(3,5-dichlorophenyl)sulfonyl-(2,3-dimethyl-1H-indol-5-yl)amino]-3,3-dimethylbutanoic acid

C22H24Cl2N2O4S — CID 68586326

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-(2,3-dimethyl-1H-indol-5-yl)amino]-3,3-dimethylbutanoic acid
SMILESCc1[nH]c2ccc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2c1C
InChIInChI=1S/C22H24Cl2N2O4S/c1-12-13(2)25-19-7-6-16(11-18(12)19)26(20(21(27)28)22(3,4)5)31(29,30)17-9-14(23)8-15(24)10-17/h6-11,20,25H,1-5H3,(H,27,28)
InChIKeyGVVSHPYOZWRMGS-UHFFFAOYSA-N
MW483.42 g/mol
LogP5.79
Rot. Bonds5

About 2-[(3,5-dichlorophenyl)sulfonyl-(2,3-dimethyl-1H-indol-5-yl)amino]-3,3-dimethylbutanoic acid

2-[(3,5-dichlorophenyl)sulfonyl-(2,3-dimethyl-1H-indol-5-yl)amino]-3,3-dimethylbutanoic acid (PubChem CID 68586326) has the molecular formula C22H24Cl2N2O4S and a molecular weight of 483.42 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-(2,3-dimethyl-1H-indol-5-yl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-(2,3-dimethyl-1H-indol-5-yl)amino]-3,3-dimethylbutanoic acid
PubChem CID68586326
Molecular FormulaC22H24Cl2N2O4S
Molecular Weight483.42 g/mol
Exact Mass482.08
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-(2,3-dimethyl-1H-indol-5-yl)amino]-3,3-dimethylbutanoic acid
SMILESCc1[nH]c2ccc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2c1C
InChIInChI=1S/C22H24Cl2N2O4S/c1-12-13(2)25-19-7-6-16(11-18(12)19)26(20(21(27)28)22(3,4)5)31(29,30)17-9-14(23)8-15(24)10-17/h6-11,20,25H,1-5H3,(H,27,28)
InChIKeyGVVSHPYOZWRMGS-UHFFFAOYSA-N
XLogP5.79
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-(2,3-dimethyl-1H-indol-5-yl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-(2,3-dimethyl-1H-indol-5-yl)amino]-3,3-dimethylbutanoic acid (CID 68586326) is 2-[(3,5-dichlorophenyl)sulfonyl-(2,3-dimethyl-1H-indol-5-yl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-(2,3-dimethyl-1H-indol-5-yl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-(2,3-dimethyl-1H-indol-5-yl)amino]-3,3-dimethylbutanoic acid is Cc1[nH]c2ccc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2c1C.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-(2,3-dimethyl-1H-indol-5-yl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is GVVSHPYOZWRMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O4S/c1-12-13(2)25-19-7-6-16(11-18(12)19)26(20(21(27)28)22(3,4)5)31(29,30)17-9-14(23)8-15(24)10-17/h6-11,20,25H,1-5H3,(H,27,28).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-(2,3-dimethyl-1H-indol-5-yl)amino]-3,3-dimethylbutanoic acid?
2-[(3,5-dichlorophenyl)sulfonyl-(2,3-dimethyl-1H-indol-5-yl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 483.42 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-(2,3-dimethyl-1H-indol-5-yl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68586326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).