3-(5-ethoxy-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxo-3a,7a-dihydroindole-5-carbonitrile

C36H43N5O6S — CID 133081613

IUPAC3-(5-ethoxy-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxo-3a,7a-dihydroindole-5-carbonitrile
SMILESCCOc1ccc(OC)c(C2(N3CC4(CN(C5CCN(C)CC5)C4)C3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)C3C=CC(C#N)=CC32)c1
InChIInChI=1S/C36H43N5O6S/c1-5-47-28-9-13-33(46-4)31(19-28)36(40-23-35(24-40)21-39(22-35)26-14-16-38(2)17-15-26)30-18-25(20-37)6-12-32(30)41(34(36)42)48(43,44)29-10-7-27(45-3)8-11-29/h6-13,18-19,26,30,32H,5,14-17,21-24H2,1-4H3
InChIKeyBRDNLIFRPRLLRN-UHFFFAOYSA-N
MW673.84 g/mol
LogP3.25
Rot. Bonds9

About 3-(5-ethoxy-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxo-3a,7a-dihydroindole-5-carbonitrile

3-(5-ethoxy-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxo-3a,7a-dihydroindole-5-carbonitrile (PubChem CID 133081613) has the molecular formula C36H43N5O6S and a molecular weight of 673.84 g/mol. Its IUPAC name is 3-(5-ethoxy-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxo-3a,7a-dihydroindole-5-carbonitrile.

Molecular Properties

Compound Name3-(5-ethoxy-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxo-3a,7a-dihydroindole-5-carbonitrile
PubChem CID133081613
Molecular FormulaC36H43N5O6S
Molecular Weight673.84 g/mol
Exact Mass673.29
IUPAC Name3-(5-ethoxy-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxo-3a,7a-dihydroindole-5-carbonitrile
SMILESCCOc1ccc(OC)c(C2(N3CC4(CN(C5CCN(C)CC5)C4)C3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)C3C=CC(C#N)=CC32)c1
InChIInChI=1S/C36H43N5O6S/c1-5-47-28-9-13-33(46-4)31(19-28)36(40-23-35(24-40)21-39(22-35)26-14-16-38(2)17-15-26)30-18-25(20-37)6-12-32(30)41(34(36)42)48(43,44)29-10-7-27(45-3)8-11-29/h6-13,18-19,26,30,32H,5,14-17,21-24H2,1-4H3
InChIKeyBRDNLIFRPRLLRN-UHFFFAOYSA-N
XLogP3.25
TPSA115.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.84
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethoxy-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxo-3a,7a-dihydroindole-5-carbonitrile?
The IUPAC name of 3-(5-ethoxy-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxo-3a,7a-dihydroindole-5-carbonitrile (CID 133081613) is 3-(5-ethoxy-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxo-3a,7a-dihydroindole-5-carbonitrile.
What is the SMILES notation for 3-(5-ethoxy-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxo-3a,7a-dihydroindole-5-carbonitrile?
The canonical SMILES for 3-(5-ethoxy-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxo-3a,7a-dihydroindole-5-carbonitrile is CCOc1ccc(OC)c(C2(N3CC4(CN(C5CCN(C)CC5)C4)C3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)C3C=CC(C#N)=CC32)c1.
What is the InChIKey of 3-(5-ethoxy-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxo-3a,7a-dihydroindole-5-carbonitrile?
The InChIKey is BRDNLIFRPRLLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O6S/c1-5-47-28-9-13-33(46-4)31(19-28)36(40-23-35(24-40)21-39(22-35)26-14-16-38(2)17-15-26)30-18-25(20-37)6-12-32(30)41(34(36)42)48(43,44)29-10-7-27(45-3)8-11-29/h6-13,18-19,26,30,32H,5,14-17,21-24H2,1-4H3.
What are the key properties of 3-(5-ethoxy-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxo-3a,7a-dihydroindole-5-carbonitrile?
3-(5-ethoxy-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxo-3a,7a-dihydroindole-5-carbonitrile has a molecular weight of 673.84 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethoxy-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxo-3a,7a-dihydroindole-5-carbonitrile is sourced from PubChem (CID 133081613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).