[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

C32H40N6O7S — CID 126599673

IUPAC[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
SMILESCCOc1ccccc1C1(OC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2cnc(C)[nH]2)c2ccc(OC)cc21
InChIInChI=1S/C32H40N6O7S/c1-5-44-28-9-7-6-8-25(28)32(45-31(40)37-18-16-36(17-19-37)23-12-14-35(3)15-13-23)26-20-24(43-4)10-11-27(26)38(30(32)39)46(41,42)29-21-33-22(2)34-29/h6-11,20-21,23H,5,12-19H2,1-4H3,(H,33,34)
InChIKeyUOYJDQMONIVGMR-UHFFFAOYSA-N
MW652.77 g/mol
LogP2.95
Rot. Bonds8

About [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

[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 (PubChem CID 126599673) has the molecular formula C32H40N6O7S and a molecular weight of 652.77 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID126599673
Molecular FormulaC32H40N6O7S
Molecular Weight652.77 g/mol
Exact Mass652.27
IUPAC Name[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
SMILESCCOc1ccccc1C1(OC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2cnc(C)[nH]2)c2ccc(OC)cc21
InChIInChI=1S/C32H40N6O7S/c1-5-44-28-9-7-6-8-25(28)32(45-31(40)37-18-16-36(17-19-37)23-12-14-35(3)15-13-23)26-20-24(43-4)10-11-27(26)38(30(32)39)46(41,42)29-21-33-22(2)34-29/h6-11,20-21,23H,5,12-19H2,1-4H3,(H,33,34)
InChIKeyUOYJDQMONIVGMR-UHFFFAOYSA-N
XLogP2.95
TPSA137.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.77
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCOc1ccccc1C1(OC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2cnc(C)[nH]2)c2ccc(OC)cc21.
What is the InChIKey of [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?
The InChIKey is UOYJDQMONIVGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O7S/c1-5-44-28-9-7-6-8-25(28)32(45-31(40)37-18-16-36(17-19-37)23-12-14-35(3)15-13-23)26-20-24(43-4)10-11-27(26)38(30(32)39)46(41,42)29-21-33-22(2)34-29/h6-11,20-21,23H,5,12-19H2,1-4H3,(H,33,34).
What are the key properties of [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?
[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 has a molecular weight of 652.77 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 126599673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).