2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid

C26H22Cl2N4O4S — CID 68586470

IUPAC2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2ncccc2C#N)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H22Cl2N4O4S/c1-26(2,3)23(25(33)34)32(37(35,36)21-13-18(27)12-19(28)14-21)20-6-7-22-16(11-20)8-10-31(22)24-17(15-29)5-4-9-30-24/h4-14,23H,1-3H3,(H,33,34)
InChIKeyPEEYHMSEVSRAEN-UHFFFAOYSA-N
MW557.46 g/mol
LogP5.90
Rot. Bonds6

About 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid

2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid (PubChem CID 68586470) has the molecular formula C26H22Cl2N4O4S and a molecular weight of 557.46 g/mol. Its IUPAC name is 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
PubChem CID68586470
Molecular FormulaC26H22Cl2N4O4S
Molecular Weight557.46 g/mol
Exact Mass556.07
IUPAC Name2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2ncccc2C#N)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H22Cl2N4O4S/c1-26(2,3)23(25(33)34)32(37(35,36)21-13-18(27)12-19(28)14-21)20-6-7-22-16(11-20)8-10-31(22)24-17(15-29)5-4-9-30-24/h4-14,23H,1-3H3,(H,33,34)
InChIKeyPEEYHMSEVSRAEN-UHFFFAOYSA-N
XLogP5.90
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.46
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid (CID 68586470) is 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2ncccc2C#N)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The InChIKey is PEEYHMSEVSRAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O4S/c1-26(2,3)23(25(33)34)32(37(35,36)21-13-18(27)12-19(28)14-21)20-6-7-22-16(11-20)8-10-31(22)24-17(15-29)5-4-9-30-24/h4-14,23H,1-3H3,(H,33,34).
What are the key properties of 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 557.46 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-cyano-2-pyridinyl)indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68586470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).