3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile

C36H32N6O5S — CID 25059334

IUPAC3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile
SMILESCCOc1ccc(OC)cc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2cccc3cccnc23)c2ccc(C#N)cc21
InChIInChI=1S/C36H32N6O5S/c1-3-47-32-12-10-28(46-2)23-30(32)36(41-20-18-40(19-21-41)27-13-16-38-17-14-27)29-22-25(24-37)9-11-31(29)42(35(36)43)48(44,45)33-8-4-6-26-7-5-15-39-34(26)33/h4-17,22-23H,3,18-21H2,1-2H3
InChIKeyKSMVBENPNMJAKN-UHFFFAOYSA-N
MW660.76 g/mol
LogP4.71
Rot. Bonds8

About 3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile

3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile (PubChem CID 25059334) has the molecular formula C36H32N6O5S and a molecular weight of 660.76 g/mol. Its IUPAC name is 3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile
PubChem CID25059334
Molecular FormulaC36H32N6O5S
Molecular Weight660.76 g/mol
Exact Mass660.22
IUPAC Name3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile
SMILESCCOc1ccc(OC)cc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2cccc3cccnc23)c2ccc(C#N)cc21
InChIInChI=1S/C36H32N6O5S/c1-3-47-32-12-10-28(46-2)23-30(32)36(41-20-18-40(19-21-41)27-13-16-38-17-14-27)29-22-25(24-37)9-11-31(29)42(35(36)43)48(44,45)33-8-4-6-26-7-5-15-39-34(26)33/h4-17,22-23H,3,18-21H2,1-2H3
InChIKeyKSMVBENPNMJAKN-UHFFFAOYSA-N
XLogP4.71
TPSA128.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.76
LogP ≤ 54.71
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)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile?
The IUPAC name of 3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile (CID 25059334) is 3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile is CCOc1ccc(OC)cc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2cccc3cccnc23)c2ccc(C#N)cc21.
What is the InChIKey of 3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile?
The InChIKey is KSMVBENPNMJAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O5S/c1-3-47-32-12-10-28(46-2)23-30(32)36(41-20-18-40(19-21-41)27-13-16-38-17-14-27)29-22-25(24-37)9-11-31(29)42(35(36)43)48(44,45)33-8-4-6-26-7-5-15-39-34(26)33/h4-17,22-23H,3,18-21H2,1-2H3.
What are the key properties of 3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile?
3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile has a molecular weight of 660.76 g/mol, XLogP of 4.71, 8 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)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile is sourced from PubChem (CID 25059334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).