[1-(3,4-dimethoxyphenyl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride

C37H48Cl2N4O8S — CID 67164210

IUPAC[1-(3,4-dimethoxyphenyl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
SMILESCOc1ccc2c(c1)C(OC(=O)N1CCN(C3CCN(C)CC3)CC1)(c1ccccc1C(C)C)C(=O)N2S(=O)(=O)c1ccc(OC)c(OC)c1.Cl.Cl
InChIInChI=1S/C37H46N4O8S.2ClH/c1-25(2)29-9-7-8-10-30(29)37(49-36(43)40-21-19-39(20-22-40)26-15-17-38(3)18-16-26)31-23-27(46-4)11-13-32(31)41(35(37)42)50(44,45)28-12-14-33(47-5)34(24-28)48-6;;/h7-14,23-26H,15-22H2,1-6H3;2*1H
InChIKeySAQUGBOGOMLYRT-UHFFFAOYSA-N
MW779.78 g/mol
LogP5.51
Rot. Bonds9

About [1-(3,4-dimethoxyphenyl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride

[1-(3,4-dimethoxyphenyl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride (PubChem CID 67164210) has the molecular formula C37H48Cl2N4O8S and a molecular weight of 779.78 g/mol. Its IUPAC name is [1-(3,4-dimethoxyphenyl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Name[1-(3,4-dimethoxyphenyl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
PubChem CID67164210
Molecular FormulaC37H48Cl2N4O8S
Molecular Weight779.78 g/mol
Exact Mass778.26
IUPAC Name[1-(3,4-dimethoxyphenyl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
SMILESCOc1ccc2c(c1)C(OC(=O)N1CCN(C3CCN(C)CC3)CC1)(c1ccccc1C(C)C)C(=O)N2S(=O)(=O)c1ccc(OC)c(OC)c1.Cl.Cl
InChIInChI=1S/C37H46N4O8S.2ClH/c1-25(2)29-9-7-8-10-30(29)37(49-36(43)40-21-19-39(20-22-40)26-15-17-38(3)18-16-26)31-23-27(46-4)11-13-32(31)41(35(37)42)50(44,45)28-12-14-33(47-5)34(24-28)48-6;;/h7-14,23-26H,15-22H2,1-6H3;2*1H
InChIKeySAQUGBOGOMLYRT-UHFFFAOYSA-N
XLogP5.51
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.78
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
CID 67163650
[1-(2,5-dimethylthiophen-3-yl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 67043794
[5-chloro-3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 67163644
acetic acid;[5-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 160764427
[3-(2-ethoxyphenyl)-5-methoxy-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 126599673
[5-methoxy-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxo-3-(2-propoxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
CID 67163594
[3-(1-benzofuran-7-yl)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
CID 67043582
[5-methyl-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 67043844
N-[1-(2,4-dimethoxyphenyl)sulfonyl-5-methoxy-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide;dihydrochloride
CID 11498696
[5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
CID 67043830
[5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 67043831
[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate
CID 45107786

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyphenyl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride?
The IUPAC name of [1-(3,4-dimethoxyphenyl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride (CID 67164210) is [1-(3,4-dimethoxyphenyl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride.
What is the SMILES notation for [1-(3,4-dimethoxyphenyl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride?
The canonical SMILES for [1-(3,4-dimethoxyphenyl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride is COc1ccc2c(c1)C(OC(=O)N1CCN(C3CCN(C)CC3)CC1)(c1ccccc1C(C)C)C(=O)N2S(=O)(=O)c1ccc(OC)c(OC)c1.Cl.Cl.
What is the InChIKey of [1-(3,4-dimethoxyphenyl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride?
The InChIKey is SAQUGBOGOMLYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O8S.2ClH/c1-25(2)29-9-7-8-10-30(29)37(49-36(43)40-21-19-39(20-22-40)26-15-17-38(3)18-16-26)31-23-27(46-4)11-13-32(31)41(35(37)42)50(44,45)28-12-14-33(47-5)34(24-28)48-6;;/h7-14,23-26H,15-22H2,1-6H3;2*1H.
What are the key properties of [1-(3,4-dimethoxyphenyl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride?
[1-(3,4-dimethoxyphenyl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride has a molecular weight of 779.78 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyphenyl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride is sourced from PubChem (CID 67164210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).