[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

C24H21Cl2N3O5S — CID 5172196

IUPAC[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESCc1c(Cl)cnc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)c1Cl
InChIInChI=1S/C24H21Cl2N3O5S/c1-14-10-16-6-3-4-9-20(16)29(14)35(32,33)18-8-5-7-17(11-18)24(31)34-13-21(30)28-23-22(26)15(2)19(25)12-27-23/h3-9,11-12,14H,10,13H2,1-2H3,(H,27,28,30)
InChIKeyBGCWWOKJYZHBRQ-UHFFFAOYSA-N
MW534.42 g/mol
LogP4.63
Rot. Bonds6

About [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (PubChem CID 5172196) has the molecular formula C24H21Cl2N3O5S and a molecular weight of 534.42 g/mol. Its IUPAC name is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
PubChem CID5172196
Molecular FormulaC24H21Cl2N3O5S
Molecular Weight534.42 g/mol
Exact Mass533.06
IUPAC Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESCc1c(Cl)cnc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)c1Cl
InChIInChI=1S/C24H21Cl2N3O5S/c1-14-10-16-6-3-4-9-20(16)29(14)35(32,33)18-8-5-7-17(11-18)24(31)34-13-21(30)28-23-22(26)15(2)19(25)12-27-23/h3-9,11-12,14H,10,13H2,1-2H3,(H,27,28,30)
InChIKeyBGCWWOKJYZHBRQ-UHFFFAOYSA-N
XLogP4.63
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.42
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (CID 5172196) is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.
What is the SMILES notation for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The canonical SMILES for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is Cc1c(Cl)cnc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)c1Cl.
What is the InChIKey of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The InChIKey is BGCWWOKJYZHBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O5S/c1-14-10-16-6-3-4-9-20(16)29(14)35(32,33)18-8-5-7-17(11-18)24(31)34-13-21(30)28-23-22(26)15(2)19(25)12-27-23/h3-9,11-12,14H,10,13H2,1-2H3,(H,27,28,30).
What are the key properties of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate has a molecular weight of 534.42 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is sourced from PubChem (CID 5172196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).