2-[[1-(4-tert-butylphenyl)sulfonyl-5-chloroindole-3-carbonyl]amino]-2-methylpropanoic acid

C23H25ClN2O5S — CID 24958996

IUPAC2-[[1-(4-tert-butylphenyl)sulfonyl-5-chloroindole-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1cn(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccc(Cl)cc12)C(=O)O
InChIInChI=1S/C23H25ClN2O5S/c1-22(2,3)14-6-9-16(10-7-14)32(30,31)26-13-18(17-12-15(24)8-11-19(17)26)20(27)25-23(4,5)21(28)29/h6-13H,1-5H3,(H,25,27)(H,28,29)
InChIKeyUNULDXUCPHOWAP-UHFFFAOYSA-N
MW476.98 g/mol
LogP4.42
Rot. Bonds5

About 2-[[1-(4-tert-butylphenyl)sulfonyl-5-chloroindole-3-carbonyl]amino]-2-methylpropanoic acid

2-[[1-(4-tert-butylphenyl)sulfonyl-5-chloroindole-3-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 24958996) has the molecular formula C23H25ClN2O5S and a molecular weight of 476.98 g/mol. Its IUPAC name is 2-[[1-(4-tert-butylphenyl)sulfonyl-5-chloroindole-3-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(4-tert-butylphenyl)sulfonyl-5-chloroindole-3-carbonyl]amino]-2-methylpropanoic acid
PubChem CID24958996
Molecular FormulaC23H25ClN2O5S
Molecular Weight476.98 g/mol
Exact Mass476.12
IUPAC Name2-[[1-(4-tert-butylphenyl)sulfonyl-5-chloroindole-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1cn(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccc(Cl)cc12)C(=O)O
InChIInChI=1S/C23H25ClN2O5S/c1-22(2,3)14-6-9-16(10-7-14)32(30,31)26-13-18(17-12-15(24)8-11-19(17)26)20(27)25-23(4,5)21(28)29/h6-13H,1-5H3,(H,25,27)(H,28,29)
InChIKeyUNULDXUCPHOWAP-UHFFFAOYSA-N
XLogP4.42
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.98
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-tert-butylphenyl)sulfonyl-5-chloroindole-3-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(4-tert-butylphenyl)sulfonyl-5-chloroindole-3-carbonyl]amino]-2-methylpropanoic acid (CID 24958996) is 2-[[1-(4-tert-butylphenyl)sulfonyl-5-chloroindole-3-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(4-tert-butylphenyl)sulfonyl-5-chloroindole-3-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(4-tert-butylphenyl)sulfonyl-5-chloroindole-3-carbonyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)c1cn(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccc(Cl)cc12)C(=O)O.
What is the InChIKey of 2-[[1-(4-tert-butylphenyl)sulfonyl-5-chloroindole-3-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is UNULDXUCPHOWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5S/c1-22(2,3)14-6-9-16(10-7-14)32(30,31)26-13-18(17-12-15(24)8-11-19(17)26)20(27)25-23(4,5)21(28)29/h6-13H,1-5H3,(H,25,27)(H,28,29).
What are the key properties of 2-[[1-(4-tert-butylphenyl)sulfonyl-5-chloroindole-3-carbonyl]amino]-2-methylpropanoic acid?
2-[[1-(4-tert-butylphenyl)sulfonyl-5-chloroindole-3-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 476.98 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-tert-butylphenyl)sulfonyl-5-chloroindole-3-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 24958996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).