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

C26H25Cl2N3O4S — CID 68588064

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-(3-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCc1cccnc1-n1ccc2cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc21
InChIInChI=1S/C26H25Cl2N3O4S/c1-16-6-5-10-29-24(16)30-11-9-17-12-20(7-8-22(17)30)31(23(25(32)33)26(2,3)4)36(34,35)21-14-18(27)13-19(28)15-21/h5-15,23H,1-4H3,(H,32,33)
InChIKeyFMUUXVYNFNNNIQ-UHFFFAOYSA-N
MW546.48 g/mol
LogP6.34
Rot. Bonds6

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

2-[(3,5-dichlorophenyl)sulfonyl-[1-(3-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid (PubChem CID 68588064) has the molecular formula C26H25Cl2N3O4S and a molecular weight of 546.48 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(3-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-(3-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid
PubChem CID68588064
Molecular FormulaC26H25Cl2N3O4S
Molecular Weight546.48 g/mol
Exact Mass545.09
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-(3-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCc1cccnc1-n1ccc2cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc21
InChIInChI=1S/C26H25Cl2N3O4S/c1-16-6-5-10-29-24(16)30-11-9-17-12-20(7-8-22(17)30)31(23(25(32)33)26(2,3)4)36(34,35)21-14-18(27)13-19(28)15-21/h5-15,23H,1-4H3,(H,32,33)
InChIKeyFMUUXVYNFNNNIQ-UHFFFAOYSA-N
XLogP6.34
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 56.34
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-[1-(3-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(3-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid (CID 68588064) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-(3-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(3-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-(3-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid is Cc1cccnc1-n1ccc2cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc21.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(3-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is FMUUXVYNFNNNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O4S/c1-16-6-5-10-29-24(16)30-11-9-17-12-20(7-8-22(17)30)31(23(25(32)33)26(2,3)4)36(34,35)21-14-18(27)13-19(28)15-21/h5-15,23H,1-4H3,(H,32,33).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-(3-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[1-(3-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 546.48 g/mol, XLogP of 6.34, 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-[1-(3-methyl-2-pyridinyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68588064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).