2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzoic acid

C35H33N5O7S — CID 67197110

IUPAC2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCCOc1ncccc1C1(c2cc(N3CCN(C)CC3)ccc2C(=O)O)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C35H33N5O7S/c1-4-47-32-28(6-5-15-37-32)35(29-21-24(8-13-27(29)33(41)42)39-18-16-38(2)17-19-39)30-20-23(22-36)7-14-31(30)40(34(35)43)48(44,45)26-11-9-25(46-3)10-12-26/h5-15,20-21H,4,16-19H2,1-3H3,(H,41,42)
InChIKeyQWQAUJSVGZSLGJ-UHFFFAOYSA-N
MW667.74 g/mol
LogP3.88
Rot. Bonds9

About 2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzoic acid

2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 67197110) has the molecular formula C35H33N5O7S and a molecular weight of 667.74 g/mol. Its IUPAC name is 2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID67197110
Molecular FormulaC35H33N5O7S
Molecular Weight667.74 g/mol
Exact Mass667.21
IUPAC Name2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCCOc1ncccc1C1(c2cc(N3CCN(C)CC3)ccc2C(=O)O)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C35H33N5O7S/c1-4-47-32-28(6-5-15-37-32)35(29-21-24(8-13-27(29)33(41)42)39-18-16-38(2)17-19-39)30-20-23(22-36)7-14-31(30)40(34(35)43)48(44,45)26-11-9-25(46-3)10-12-26/h5-15,20-21H,4,16-19H2,1-3H3,(H,41,42)
InChIKeyQWQAUJSVGZSLGJ-UHFFFAOYSA-N
XLogP3.88
TPSA153.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.74
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzoic acid (CID 67197110) is 2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzoic acid is CCOc1ncccc1C1(c2cc(N3CCN(C)CC3)ccc2C(=O)O)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C#N)cc21.
What is the InChIKey of 2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is QWQAUJSVGZSLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O7S/c1-4-47-32-28(6-5-15-37-32)35(29-21-24(8-13-27(29)33(41)42)39-18-16-38(2)17-19-39)30-20-23(22-36)7-14-31(30)40(34(35)43)48(44,45)26-11-9-25(46-3)10-12-26/h5-15,20-21H,4,16-19H2,1-3H3,(H,41,42).
What are the key properties of 2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzoic acid?
2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 667.74 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 67197110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).