[5-cyano-1-(3,4-dibromophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-methylpiperidin-1-yl)piperazine-1-carboxylate

C34H35Br2N5O6S — CID 67163820

IUPAC[5-cyano-1-(3,4-dibromophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-methylpiperidin-1-yl)piperazine-1-carboxylate
SMILESCCOc1ccccc1C1(OC(=O)N2CCN(N3CCC(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(Br)c(Br)c2)c2ccc(C#N)cc21
InChIInChI=1S/C34H35Br2N5O6S/c1-3-46-31-7-5-4-6-26(31)34(47-33(43)38-16-18-40(19-17-38)39-14-12-23(2)13-15-39)27-20-24(22-37)8-11-30(27)41(32(34)42)48(44,45)25-9-10-28(35)29(36)21-25/h4-11,20-21,23H,3,12-19H2,1-2H3
InChIKeyYCPAZMPYFGNJBH-UHFFFAOYSA-N
MW801.56 g/mol
LogP5.86
Rot. Bonds7

About [5-cyano-1-(3,4-dibromophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-methylpiperidin-1-yl)piperazine-1-carboxylate

[5-cyano-1-(3,4-dibromophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-methylpiperidin-1-yl)piperazine-1-carboxylate (PubChem CID 67163820) has the molecular formula C34H35Br2N5O6S and a molecular weight of 801.56 g/mol. Its IUPAC name is [5-cyano-1-(3,4-dibromophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-methylpiperidin-1-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[5-cyano-1-(3,4-dibromophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-methylpiperidin-1-yl)piperazine-1-carboxylate
PubChem CID67163820
Molecular FormulaC34H35Br2N5O6S
Molecular Weight801.56 g/mol
Exact Mass799.07
IUPAC Name[5-cyano-1-(3,4-dibromophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-methylpiperidin-1-yl)piperazine-1-carboxylate
SMILESCCOc1ccccc1C1(OC(=O)N2CCN(N3CCC(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(Br)c(Br)c2)c2ccc(C#N)cc21
InChIInChI=1S/C34H35Br2N5O6S/c1-3-46-31-7-5-4-6-26(31)34(47-33(43)38-16-18-40(19-17-38)39-14-12-23(2)13-15-39)27-20-24(22-37)8-11-30(27)41(32(34)42)48(44,45)25-9-10-28(35)29(36)21-25/h4-11,20-21,23H,3,12-19H2,1-2H3
InChIKeyYCPAZMPYFGNJBH-UHFFFAOYSA-N
XLogP5.86
TPSA123.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.56
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate
CID 67163620
[5-cyano-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-propylpiperazin-1-yl)piperidine-1-carboxylate
CID 67164114
[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
[5-chloro-3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 67163644
[3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
CID 67163650
[5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 67043831
[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-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
CID 67043830
N-[5-cyano-3-(2-ethoxyphenyl)-2-oxo-1-thiophen-3-ylsulfonylindol-3-yl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 11853584
3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 68906061
3-(2-ethoxyphenyl)-2-oxo-1-(4-propan-2-ylphenyl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 68908735
(2S)-1-[5-cyano-1-(4-ethylphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid
CID 143257716

Frequently Asked Questions

What is the IUPAC name of [5-cyano-1-(3,4-dibromophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-methylpiperidin-1-yl)piperazine-1-carboxylate?
The IUPAC name of [5-cyano-1-(3,4-dibromophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-methylpiperidin-1-yl)piperazine-1-carboxylate (CID 67163820) is [5-cyano-1-(3,4-dibromophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-methylpiperidin-1-yl)piperazine-1-carboxylate.
What is the SMILES notation for [5-cyano-1-(3,4-dibromophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-methylpiperidin-1-yl)piperazine-1-carboxylate?
The canonical SMILES for [5-cyano-1-(3,4-dibromophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-methylpiperidin-1-yl)piperazine-1-carboxylate is CCOc1ccccc1C1(OC(=O)N2CCN(N3CCC(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(Br)c(Br)c2)c2ccc(C#N)cc21.
What is the InChIKey of [5-cyano-1-(3,4-dibromophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-methylpiperidin-1-yl)piperazine-1-carboxylate?
The InChIKey is YCPAZMPYFGNJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Br2N5O6S/c1-3-46-31-7-5-4-6-26(31)34(47-33(43)38-16-18-40(19-17-38)39-14-12-23(2)13-15-39)27-20-24(22-37)8-11-30(27)41(32(34)42)48(44,45)25-9-10-28(35)29(36)21-25/h4-11,20-21,23H,3,12-19H2,1-2H3.
What are the key properties of [5-cyano-1-(3,4-dibromophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-methylpiperidin-1-yl)piperazine-1-carboxylate?
[5-cyano-1-(3,4-dibromophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-methylpiperidin-1-yl)piperazine-1-carboxylate has a molecular weight of 801.56 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-1-(3,4-dibromophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-methylpiperidin-1-yl)piperazine-1-carboxylate is sourced from PubChem (CID 67163820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).