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

C34H33N5O7S — CID 68906357

IUPAC3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(OC)ccc3OC)(N3CCN(c4ccncc4)CC3)c3cc(C#N)ccc32)c(OC)c1
InChIInChI=1S/C34H33N5O7S/c1-43-25-6-9-30(45-3)28(20-25)34(38-17-15-37(16-18-38)24-11-13-36-14-12-24)27-19-23(22-35)5-8-29(27)39(33(34)40)47(41,42)32-10-7-26(44-2)21-31(32)46-4/h5-14,19-21H,15-18H2,1-4H3
InChIKeyBFNNDTOVGKDOGJ-UHFFFAOYSA-N
MW655.73 g/mol
LogP3.79
Rot. Bonds9

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

3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile (PubChem CID 68906357) has the molecular formula C34H33N5O7S and a molecular weight of 655.73 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
PubChem CID68906357
Molecular FormulaC34H33N5O7S
Molecular Weight655.73 g/mol
Exact Mass655.21
IUPAC Name3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(OC)ccc3OC)(N3CCN(c4ccncc4)CC3)c3cc(C#N)ccc32)c(OC)c1
InChIInChI=1S/C34H33N5O7S/c1-43-25-6-9-30(45-3)28(20-25)34(38-17-15-37(16-18-38)24-11-13-36-14-12-24)27-19-23(22-35)5-8-29(27)39(33(34)40)47(41,42)32-10-7-26(44-2)21-31(32)46-4/h5-14,19-21H,15-18H2,1-4H3
InChIKeyBFNNDTOVGKDOGJ-UHFFFAOYSA-N
XLogP3.79
TPSA134.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.73
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-Ethoxy-5-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile
CID 25059334
3-(2-Ethoxy-5-methoxyphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 68430068
3-(2-Ethoxy-5-methoxyphenyl)-1-(5-fluoroquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 68430080
3-(2-Ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 68430310
1-(2,4-Dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 68430815
1-(2,4-Dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 68903270
1-(2,4-Dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 68905047
5-Chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-3-(4-pyridin-3-ylpiperazin-1-yl)indol-2-one
CID 68905061
1-(2,4-Dimethoxyphenyl)sulfonyl-3-(2-ethoxy-4-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 68905198
3-(2-Ethoxy-5-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 68907119
1-(2,4-Dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 68907121
3-(6-Chloro-2-ethoxy-3-pyridinyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 87452314

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile (CID 68906357) is 3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(OC)ccc3OC)(N3CCN(c4ccncc4)CC3)c3cc(C#N)ccc32)c(OC)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The InChIKey is BFNNDTOVGKDOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O7S/c1-43-25-6-9-30(45-3)28(20-25)34(38-17-15-37(16-18-38)24-11-13-36-14-12-24)27-19-23(22-35)5-8-29(27)39(33(34)40)47(41,42)32-10-7-26(44-2)21-31(32)46-4/h5-14,19-21H,15-18H2,1-4H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile has a molecular weight of 655.73 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile is sourced from PubChem (CID 68906357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).