[3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride

C36H46Cl2N4O7S — CID 67163650

IUPAC[3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
SMILESCCOc1ccccc1C1(OC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(CC)cc2)c2ccc(OC)cc21.Cl.Cl
InChIInChI=1S/C36H44N4O7S.2ClH/c1-5-26-11-14-29(15-12-26)48(43,44)40-32-16-13-28(45-4)25-31(32)36(34(40)41,30-9-7-8-10-33(30)46-6-2)47-35(42)39-23-21-38(22-24-39)27-17-19-37(3)20-18-27;;/h7-16,25,27H,5-6,17-24H2,1-4H3;2*1H
InChIKeyMAWKPPVZNOTYLH-UHFFFAOYSA-N
MW749.76 g/mol
LogP5.33
Rot. Bonds9

About [3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride

[3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride (PubChem CID 67163650) has the molecular formula C36H46Cl2N4O7S and a molecular weight of 749.76 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Name[3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
PubChem CID67163650
Molecular FormulaC36H46Cl2N4O7S
Molecular Weight749.76 g/mol
Exact Mass748.25
IUPAC Name[3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
SMILESCCOc1ccccc1C1(OC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(CC)cc2)c2ccc(OC)cc21.Cl.Cl
InChIInChI=1S/C36H44N4O7S.2ClH/c1-5-26-11-14-29(15-12-26)48(43,44)40-32-16-13-28(45-4)25-31(32)36(34(40)41,30-9-7-8-10-33(30)46-6-2)47-35(42)39-23-21-38(22-24-39)27-17-19-37(3)20-18-27;;/h7-16,25,27H,5-6,17-24H2,1-4H3;2*1H
InChIKeyMAWKPPVZNOTYLH-UHFFFAOYSA-N
XLogP5.33
TPSA108.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.76
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride?
The IUPAC name of [3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride (CID 67163650) is [3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride.
What is the SMILES notation for [3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride?
The canonical SMILES for [3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride is CCOc1ccccc1C1(OC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(CC)cc2)c2ccc(OC)cc21.Cl.Cl.
What is the InChIKey of [3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride?
The InChIKey is MAWKPPVZNOTYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O7S.2ClH/c1-5-26-11-14-29(15-12-26)48(43,44)40-32-16-13-28(45-4)25-31(32)36(34(40)41,30-9-7-8-10-33(30)46-6-2)47-35(42)39-23-21-38(22-24-39)27-17-19-37(3)20-18-27;;/h7-16,25,27H,5-6,17-24H2,1-4H3;2*1H.
What are the key properties of [3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride?
[3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride has a molecular weight of 749.76 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride is sourced from PubChem (CID 67163650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).