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

C35H35N5O7S — CID 68905198

IUPAC1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-4-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
SMILESCCOc1cc(OC)ccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
InChIInChI=1S/C35H35N5O7S/c1-5-47-31-21-26(44-2)7-9-28(31)35(39-18-16-38(17-19-39)25-12-14-37-15-13-25)29-20-24(23-36)6-10-30(29)40(34(35)41)48(42,43)33-11-8-27(45-3)22-32(33)46-4/h6-15,20-22H,5,16-19H2,1-4H3
InChIKeyJSUNIKSWEDENRJ-UHFFFAOYSA-N
MW669.76 g/mol
LogP4.18
Rot. Bonds10

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

1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-4-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile (PubChem CID 68905198) has the molecular formula C35H35N5O7S and a molecular weight of 669.76 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-4-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-4-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
PubChem CID68905198
Molecular FormulaC35H35N5O7S
Molecular Weight669.76 g/mol
Exact Mass669.23
IUPAC Name1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-4-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
SMILESCCOc1cc(OC)ccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
InChIInChI=1S/C35H35N5O7S/c1-5-47-31-21-26(44-2)7-9-28(31)35(39-18-16-38(17-19-39)25-12-14-37-15-13-25)29-20-24(23-36)6-10-30(29)40(34(35)41)48(42,43)33-11-8-27(45-3)22-32(33)46-4/h6-15,20-22H,5,16-19H2,1-4H3
InChIKeyJSUNIKSWEDENRJ-UHFFFAOYSA-N
XLogP4.18
TPSA134.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.76
LogP ≤ 54.18
H-Bond Donors ≤ 50
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-4-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The IUPAC name of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-4-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile (CID 68905198) is 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-4-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-ethoxy-4-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-4-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile is CCOc1cc(OC)ccc1C1(N2CCN(c3ccncc3)CC2)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-4-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The InChIKey is JSUNIKSWEDENRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O7S/c1-5-47-31-21-26(44-2)7-9-28(31)35(39-18-16-38(17-19-39)25-12-14-37-15-13-25)29-20-24(23-36)6-10-30(29)40(34(35)41)48(42,43)33-11-8-27(45-3)22-32(33)46-4/h6-15,20-22H,5,16-19H2,1-4H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-4-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-4-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile has a molecular weight of 669.76 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 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-4-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile is sourced from PubChem (CID 68905198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).