2-[(3,5-dichlorophenyl)sulfonyl-[3-methyl-1-(4-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid

C27H27Cl2N3O4S — CID 68586847

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[3-methyl-1-(4-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCc1ccnc(-n2cc(C)c3cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)c1
InChIInChI=1S/C27H27Cl2N3O4S/c1-16-8-9-30-24(10-16)31-15-17(2)22-14-20(6-7-23(22)31)32(25(26(33)34)27(3,4)5)37(35,36)21-12-18(28)11-19(29)13-21/h6-15,25H,1-5H3,(H,33,34)
InChIKeyAPWZNXZVKSGYRM-UHFFFAOYSA-N
MW560.50 g/mol
LogP6.64
Rot. Bonds6

About 2-[(3,5-dichlorophenyl)sulfonyl-[3-methyl-1-(4-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid

2-[(3,5-dichlorophenyl)sulfonyl-[3-methyl-1-(4-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid (PubChem CID 68586847) has the molecular formula C27H27Cl2N3O4S and a molecular weight of 560.50 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[3-methyl-1-(4-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[3-methyl-1-(4-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid
PubChem CID68586847
Molecular FormulaC27H27Cl2N3O4S
Molecular Weight560.50 g/mol
Exact Mass559.11
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[3-methyl-1-(4-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCc1ccnc(-n2cc(C)c3cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)c1
InChIInChI=1S/C27H27Cl2N3O4S/c1-16-8-9-30-24(10-16)31-15-17(2)22-14-20(6-7-23(22)31)32(25(26(33)34)27(3,4)5)37(35,36)21-12-18(28)11-19(29)13-21/h6-15,25H,1-5H3,(H,33,34)
InChIKeyAPWZNXZVKSGYRM-UHFFFAOYSA-N
XLogP6.64
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.50
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[3-methyl-1-(4-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[3-methyl-1-(4-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid (CID 68586847) is 2-[(3,5-dichlorophenyl)sulfonyl-[3-methyl-1-(4-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[3-methyl-1-(4-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[3-methyl-1-(4-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid is Cc1ccnc(-n2cc(C)c3cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[3-methyl-1-(4-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is APWZNXZVKSGYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O4S/c1-16-8-9-30-24(10-16)31-15-17(2)22-14-20(6-7-23(22)31)32(25(26(33)34)27(3,4)5)37(35,36)21-12-18(28)11-19(29)13-21/h6-15,25H,1-5H3,(H,33,34).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[3-methyl-1-(4-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[3-methyl-1-(4-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 560.50 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[3-methyl-1-(4-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68586847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).