1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile

C33H31N5O6S — CID 68907121

IUPAC1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CCN(c4ccncc4)CC3)c3cc(C#N)ccc32)c(OC)c1
InChIInChI=1S/C33H31N5O6S/c1-42-25-9-11-31(30(21-25)44-3)45(40,41)38-28-10-8-23(22-34)20-27(28)33(32(38)39,26-6-4-5-7-29(26)43-2)37-18-16-36(17-19-37)24-12-14-35-15-13-24/h4-15,20-21H,16-19H2,1-3H3
InChIKeyXXMNFEIOOOPXGX-UHFFFAOYSA-N
MW625.71 g/mol
LogP3.78
Rot. Bonds8

About 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile

1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile (PubChem CID 68907121) has the molecular formula C33H31N5O6S and a molecular weight of 625.71 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
PubChem CID68907121
Molecular FormulaC33H31N5O6S
Molecular Weight625.71 g/mol
Exact Mass625.20
IUPAC Name1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CCN(c4ccncc4)CC3)c3cc(C#N)ccc32)c(OC)c1
InChIInChI=1S/C33H31N5O6S/c1-42-25-9-11-31(30(21-25)44-3)45(40,41)38-28-10-8-23(22-34)20-27(28)33(32(38)39,26-6-4-5-7-29(26)43-2)37-18-16-36(17-19-37)24-12-14-35-15-13-24/h4-15,20-21H,16-19H2,1-3H3
InChIKeyXXMNFEIOOOPXGX-UHFFFAOYSA-N
XLogP3.78
TPSA125.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.71
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The IUPAC name of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile (CID 68907121) is 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile is COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CCN(c4ccncc4)CC3)c3cc(C#N)ccc32)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The InChIKey is XXMNFEIOOOPXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O6S/c1-42-25-9-11-31(30(21-25)44-3)45(40,41)38-28-10-8-23(22-34)20-27(28)33(32(38)39,26-6-4-5-7-29(26)43-2)37-18-16-36(17-19-37)24-12-14-35-15-13-24/h4-15,20-21H,16-19H2,1-3H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile has a molecular weight of 625.71 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile is sourced from PubChem (CID 68907121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).