3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile

C34H33N5O4S — CID 68906061

IUPAC3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
SMILESCCOc1ccccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(CC)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C34H33N5O4S/c1-3-25-9-12-28(13-10-25)44(41,42)39-31-14-11-26(24-35)23-30(31)34(33(39)40,29-7-5-6-8-32(29)43-4-2)38-21-19-37(20-22-38)27-15-17-36-18-16-27/h5-18,23H,3-4,19-22H2,1-2H3
InChIKeySVUXNCPXQJKHEH-UHFFFAOYSA-N
MW607.74 g/mol
LogP4.72
Rot. Bonds8

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

3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile (PubChem CID 68906061) has the molecular formula C34H33N5O4S and a molecular weight of 607.74 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
PubChem CID68906061
Molecular FormulaC34H33N5O4S
Molecular Weight607.74 g/mol
Exact Mass607.23
IUPAC Name3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
SMILESCCOc1ccccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(CC)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C34H33N5O4S/c1-3-25-9-12-28(13-10-25)44(41,42)39-31-14-11-26(24-35)23-30(31)34(33(39)40,29-7-5-6-8-32(29)43-4-2)38-21-19-37(20-22-38)27-15-17-36-18-16-27/h5-18,23H,3-4,19-22H2,1-2H3
InChIKeySVUXNCPXQJKHEH-UHFFFAOYSA-N
XLogP4.72
TPSA106.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.74
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The IUPAC name of 3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile (CID 68906061) is 3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile is CCOc1ccccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(CC)cc2)c2ccc(C#N)cc21.
What is the InChIKey of 3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The InChIKey is SVUXNCPXQJKHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O4S/c1-3-25-9-12-28(13-10-25)44(41,42)39-31-14-11-26(24-35)23-30(31)34(33(39)40,29-7-5-6-8-32(29)43-4-2)38-21-19-37(20-22-38)27-15-17-36-18-16-27/h5-18,23H,3-4,19-22H2,1-2H3.
What are the key properties of 3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile has a molecular weight of 607.74 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile is sourced from PubChem (CID 68906061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).