[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

C35H39Cl3N4O8S — CID 67043582

IUPAC[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
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(OC(=O)N3CCN(C4CCN(C)CC4)CC3)(c3cccc4ccoc34)c3cc(Cl)ccc32)c(OC)c1.Cl.Cl
InChIInChI=1S/C35H37ClN4O8S.2ClH/c1-37-14-11-25(12-15-37)38-16-18-39(19-17-38)34(42)48-35(27-6-4-5-23-13-20-47-32(23)27)28-21-24(36)7-9-29(28)40(33(35)41)49(43,44)31-10-8-26(45-2)22-30(31)46-3;;/h4-10,13,20-22,25H,11-12,14-19H2,1-3H3;2*1H
InChIKeyCGTRSFGSFQIOSM-UHFFFAOYSA-N
MW782.14 g/mol
LogP5.77
Rot. Bonds7

About [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

[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 (PubChem CID 67043582) has the molecular formula C35H39Cl3N4O8S and a molecular weight of 782.14 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID67043582
Molecular FormulaC35H39Cl3N4O8S
Molecular Weight782.14 g/mol
Exact Mass780.16
IUPAC Name[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
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(OC(=O)N3CCN(C4CCN(C)CC4)CC3)(c3cccc4ccoc34)c3cc(Cl)ccc32)c(OC)c1.Cl.Cl
InChIInChI=1S/C35H37ClN4O8S.2ClH/c1-37-14-11-25(12-15-37)38-16-18-39(19-17-38)34(42)48-35(27-6-4-5-23-13-20-47-32(23)27)28-21-24(36)7-9-29(28)40(33(35)41)49(43,44)31-10-8-26(45-2)22-30(31)46-3;;/h4-10,13,20-22,25H,11-12,14-19H2,1-3H3;2*1H
InChIKeyCGTRSFGSFQIOSM-UHFFFAOYSA-N
XLogP5.77
TPSA122.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.14
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

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Related Compounds

[5-chloro-3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 67163644
[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
[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
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
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
[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
2-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 67088213
[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
N-[5-chloro-3-(2-ethoxyphenyl)-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 67165058
N-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide
CID 90421835
[5-methyl-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 67043844

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(S(=O)(=O)N2C(=O)C(OC(=O)N3CCN(C4CCN(C)CC4)CC3)(c3cccc4ccoc34)c3cc(Cl)ccc32)c(OC)c1.Cl.Cl.
What is the InChIKey of [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?
The InChIKey is CGTRSFGSFQIOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN4O8S.2ClH/c1-37-14-11-25(12-15-37)38-16-18-39(19-17-38)34(42)48-35(27-6-4-5-23-13-20-47-32(23)27)28-21-24(36)7-9-29(28)40(33(35)41)49(43,44)31-10-8-26(45-2)22-30(31)46-3;;/h4-10,13,20-22,25H,11-12,14-19H2,1-3H3;2*1H.
What are the key properties of [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?
[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 has a molecular weight of 782.14 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 67043582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).