1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile

C35H36N6O6S — CID 67195932

IUPAC1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile
SMILESCCOc1ncccc1C1(Nc2cccc(N3CCN(C)CC3)c2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
InChIInChI=1S/C35H36N6O6S/c1-5-47-33-28(10-7-15-37-33)35(38-25-8-6-9-26(21-25)40-18-16-39(2)17-19-40)29-20-24(23-36)11-13-30(29)41(34(35)42)48(43,44)32-14-12-27(45-3)22-31(32)46-4/h6-15,20-22,38H,5,16-19H2,1-4H3
InChIKeyJVPXYNRPDLXOMD-UHFFFAOYSA-N
MW668.78 g/mol
LogP4.21
Rot. Bonds10

About 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile

1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile (PubChem CID 67195932) has the molecular formula C35H36N6O6S and a molecular weight of 668.78 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile
PubChem CID67195932
Molecular FormulaC35H36N6O6S
Molecular Weight668.78 g/mol
Exact Mass668.24
IUPAC Name1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile
SMILESCCOc1ncccc1C1(Nc2cccc(N3CCN(C)CC3)c2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
InChIInChI=1S/C35H36N6O6S/c1-5-47-33-28(10-7-15-37-33)35(38-25-8-6-9-26(21-25)40-18-16-39(2)17-19-40)29-20-24(23-36)11-13-30(29)41(34(35)42)48(43,44)32-14-12-27(45-3)22-31(32)46-4/h6-15,20-22,38H,5,16-19H2,1-4H3
InChIKeyJVPXYNRPDLXOMD-UHFFFAOYSA-N
XLogP4.21
TPSA137.33 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.78
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile?
The IUPAC name of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile (CID 67195932) is 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile is CCOc1ncccc1C1(Nc2cccc(N3CCN(C)CC3)c2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile?
The InChIKey is JVPXYNRPDLXOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O6S/c1-5-47-33-28(10-7-15-37-33)35(38-25-8-6-9-26(21-25)40-18-16-39(2)17-19-40)29-20-24(23-36)11-13-30(29)41(34(35)42)48(43,44)32-14-12-27(45-3)22-31(32)46-4/h6-15,20-22,38H,5,16-19H2,1-4H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile?
1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile has a molecular weight of 668.78 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile is sourced from PubChem (CID 67195932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).