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

C35H42ClN5O7S — CID 69031406

IUPAC1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)indole-5-carbonitrile;hydrochloride
SMILESCCOc1ccc(OC)cc1C1(N2CCN(C3CCNCC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21.Cl
InChIInChI=1S/C35H41N5O7S.ClH/c1-5-47-31-10-7-26(44-2)21-29(31)35(39-18-16-38(17-19-39)25-12-14-37-15-13-25)28-20-24(23-36)6-9-30(28)40(34(35)41)48(42,43)33-11-8-27(45-3)22-32(33)46-4;/h6-11,20-22,25,37H,5,12-19H2,1-4H3;1H
InChIKeySDAQWEBPMGIUOS-UHFFFAOYSA-N
MW712.27 g/mol
LogP3.75
Rot. Bonds10

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

1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)indole-5-carbonitrile;hydrochloride (PubChem CID 69031406) has the molecular formula C35H42ClN5O7S and a molecular weight of 712.27 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)indole-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)indole-5-carbonitrile;hydrochloride
PubChem CID69031406
Molecular FormulaC35H42ClN5O7S
Molecular Weight712.27 g/mol
Exact Mass711.25
IUPAC Name1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)indole-5-carbonitrile;hydrochloride
SMILESCCOc1ccc(OC)cc1C1(N2CCN(C3CCNCC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21.Cl
InChIInChI=1S/C35H41N5O7S.ClH/c1-5-47-31-10-7-26(44-2)21-29(31)35(39-18-16-38(17-19-39)25-12-14-37-15-13-25)28-20-24(23-36)6-9-30(28)40(34(35)41)48(42,43)33-11-8-27(45-3)22-32(33)46-4;/h6-11,20-22,25,37H,5,12-19H2,1-4H3;1H
InChIKeySDAQWEBPMGIUOS-UHFFFAOYSA-N
XLogP3.75
TPSA133.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.27
LogP ≤ 53.75
H-Bond Donors ≤ 51
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-5-methoxyphenyl)-2-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)indole-5-carbonitrile;hydrochloride?
The IUPAC name of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)indole-5-carbonitrile;hydrochloride (CID 69031406) is 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)indole-5-carbonitrile;hydrochloride.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)indole-5-carbonitrile;hydrochloride?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)indole-5-carbonitrile;hydrochloride is CCOc1ccc(OC)cc1C1(N2CCN(C3CCNCC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21.Cl.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)indole-5-carbonitrile;hydrochloride?
The InChIKey is SDAQWEBPMGIUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O7S.ClH/c1-5-47-31-10-7-26(44-2)21-29(31)35(39-18-16-38(17-19-39)25-12-14-37-15-13-25)28-20-24(23-36)6-9-30(28)40(34(35)41)48(42,43)33-11-8-27(45-3)22-32(33)46-4;/h6-11,20-22,25,37H,5,12-19H2,1-4H3;1H.
What are the key properties of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)indole-5-carbonitrile;hydrochloride?
1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)indole-5-carbonitrile;hydrochloride has a molecular weight of 712.27 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 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-5-methoxyphenyl)-2-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)indole-5-carbonitrile;hydrochloride is sourced from PubChem (CID 69031406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).