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

C34H33N5O6S — CID 68907119

IUPAC3-(2-ethoxy-5-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
SMILESCCOc1ccc(OC)cc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C34H33N5O6S/c1-4-45-32-12-8-27(44-3)22-30(32)34(38-19-17-37(18-20-38)25-13-15-36-16-14-25)29-21-24(23-35)5-11-31(29)39(33(34)40)46(41,42)28-9-6-26(43-2)7-10-28/h5-16,21-22H,4,17-20H2,1-3H3
InChIKeyQUEWVHPSFLKKQU-UHFFFAOYSA-N
MW639.73 g/mol
LogP4.17
Rot. Bonds9

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

3-(2-ethoxy-5-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile (PubChem CID 68907119) has the molecular formula C34H33N5O6S and a molecular weight of 639.73 g/mol. Its IUPAC name is 3-(2-ethoxy-5-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxy-5-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
PubChem CID68907119
Molecular FormulaC34H33N5O6S
Molecular Weight639.73 g/mol
Exact Mass639.22
IUPAC Name3-(2-ethoxy-5-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
SMILESCCOc1ccc(OC)cc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C34H33N5O6S/c1-4-45-32-12-8-27(44-3)22-30(32)34(38-19-17-37(18-20-38)25-13-15-36-16-14-25)29-21-24(23-35)5-11-31(29)39(33(34)40)46(41,42)28-9-6-26(43-2)7-10-28/h5-16,21-22H,4,17-20H2,1-3H3
InChIKeyQUEWVHPSFLKKQU-UHFFFAOYSA-N
XLogP4.17
TPSA125.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.73
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-5-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The IUPAC name of 3-(2-ethoxy-5-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile (CID 68907119) is 3-(2-ethoxy-5-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxy-5-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxy-5-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile is CCOc1ccc(OC)cc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C#N)cc21.
What is the InChIKey of 3-(2-ethoxy-5-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The InChIKey is QUEWVHPSFLKKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O6S/c1-4-45-32-12-8-27(44-3)22-30(32)34(38-19-17-37(18-20-38)25-13-15-36-16-14-25)29-21-24(23-35)5-11-31(29)39(33(34)40)46(41,42)28-9-6-26(43-2)7-10-28/h5-16,21-22H,4,17-20H2,1-3H3.
What are the key properties of 3-(2-ethoxy-5-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
3-(2-ethoxy-5-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile has a molecular weight of 639.73 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-5-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile is sourced from PubChem (CID 68907119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).