3-(2-ethoxy-5-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile

C36H41N5O6S — CID 118513446

IUPAC3-(2-ethoxy-5-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile
SMILESCCOc1ccc(OC)cc1C1(N2CC3(CN(C4CCN(C)CC4)C3)C2)C(=O)N(S(=O)(=O)c2ccccc2OC)c2ccc(C#N)cc21
InChIInChI=1S/C36H41N5O6S/c1-5-47-31-13-11-27(45-3)19-29(31)36(40-23-35(24-40)21-39(22-35)26-14-16-38(2)17-15-26)28-18-25(20-37)10-12-30(28)41(34(36)42)48(43,44)33-9-7-6-8-32(33)46-4/h6-13,18-19,26H,5,14-17,21-24H2,1-4H3
InChIKeyFBFJPZHGEYUSOM-UHFFFAOYSA-N
MW671.82 g/mol
LogP3.67
Rot. Bonds9

About 3-(2-ethoxy-5-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile

3-(2-ethoxy-5-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile (PubChem CID 118513446) has the molecular formula C36H41N5O6S and a molecular weight of 671.82 g/mol. Its IUPAC name is 3-(2-ethoxy-5-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxy-5-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile
PubChem CID118513446
Molecular FormulaC36H41N5O6S
Molecular Weight671.82 g/mol
Exact Mass671.28
IUPAC Name3-(2-ethoxy-5-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile
SMILESCCOc1ccc(OC)cc1C1(N2CC3(CN(C4CCN(C)CC4)C3)C2)C(=O)N(S(=O)(=O)c2ccccc2OC)c2ccc(C#N)cc21
InChIInChI=1S/C36H41N5O6S/c1-5-47-31-13-11-27(45-3)19-29(31)36(40-23-35(24-40)21-39(22-35)26-14-16-38(2)17-15-26)28-18-25(20-37)10-12-30(28)41(34(36)42)48(43,44)33-9-7-6-8-32(33)46-4/h6-13,18-19,26H,5,14-17,21-24H2,1-4H3
InChIKeyFBFJPZHGEYUSOM-UHFFFAOYSA-N
XLogP3.67
TPSA115.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.82
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-(2-ethoxy-5-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-5-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile?
The IUPAC name of 3-(2-ethoxy-5-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile (CID 118513446) is 3-(2-ethoxy-5-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxy-5-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxy-5-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile is CCOc1ccc(OC)cc1C1(N2CC3(CN(C4CCN(C)CC4)C3)C2)C(=O)N(S(=O)(=O)c2ccccc2OC)c2ccc(C#N)cc21.
What is the InChIKey of 3-(2-ethoxy-5-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile?
The InChIKey is FBFJPZHGEYUSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O6S/c1-5-47-31-13-11-27(45-3)19-29(31)36(40-23-35(24-40)21-39(22-35)26-14-16-38(2)17-15-26)28-18-25(20-37)10-12-30(28)41(34(36)42)48(43,44)33-9-7-6-8-32(33)46-4/h6-13,18-19,26H,5,14-17,21-24H2,1-4H3.
What are the key properties of 3-(2-ethoxy-5-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile?
3-(2-ethoxy-5-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile has a molecular weight of 671.82 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-5-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile is sourced from PubChem (CID 118513446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).