5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfinylpiperazin-1-yl)propyl]indole-2-carbonitrile

C36H44ClFN8O2S — CID 142548434

IUPAC5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfinylpiperazin-1-yl)propyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC3(CCN(c4c(Oc5ccc(Cl)cc5F)ncn4C)C3)C2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(C)=O)CC1
InChIInChI=1S/C36H44ClFN8O2S/c1-25(43-13-15-45(16-14-43)49(4)47)20-46-29(19-39)18-30-26(2)27(5-7-32(30)46)21-42-11-9-36(22-42)10-12-44(23-36)35-34(40-24-41(35)3)48-33-8-6-28(37)17-31(33)38/h5-8,17-18,24-25H,9-16,20-23H2,1-4H3
InChIKeySINDBHRDGZOERA-UHFFFAOYSA-N
MW707.32 g/mol
LogP5.54
Rot. Bonds9

About 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfinylpiperazin-1-yl)propyl]indole-2-carbonitrile

5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfinylpiperazin-1-yl)propyl]indole-2-carbonitrile (PubChem CID 142548434) has the molecular formula C36H44ClFN8O2S and a molecular weight of 707.32 g/mol. Its IUPAC name is 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfinylpiperazin-1-yl)propyl]indole-2-carbonitrile.

Molecular Properties

Compound Name5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfinylpiperazin-1-yl)propyl]indole-2-carbonitrile
PubChem CID142548434
Molecular FormulaC36H44ClFN8O2S
Molecular Weight707.32 g/mol
Exact Mass706.30
IUPAC Name5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfinylpiperazin-1-yl)propyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC3(CCN(c4c(Oc5ccc(Cl)cc5F)ncn4C)C3)C2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(C)=O)CC1
InChIInChI=1S/C36H44ClFN8O2S/c1-25(43-13-15-45(16-14-43)49(4)47)20-46-29(19-39)18-30-26(2)27(5-7-32(30)46)21-42-11-9-36(22-42)10-12-44(23-36)35-34(40-24-41(35)3)48-33-8-6-28(37)17-31(33)38/h5-8,17-18,24-25H,9-16,20-23H2,1-4H3
InChIKeySINDBHRDGZOERA-UHFFFAOYSA-N
XLogP5.54
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.32
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfinylpiperazin-1-yl)propyl]indole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfinylpiperazin-1-yl)propyl]indole-2-carbonitrile?
The IUPAC name of 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfinylpiperazin-1-yl)propyl]indole-2-carbonitrile (CID 142548434) is 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfinylpiperazin-1-yl)propyl]indole-2-carbonitrile.
What is the SMILES notation for 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfinylpiperazin-1-yl)propyl]indole-2-carbonitrile?
The canonical SMILES for 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfinylpiperazin-1-yl)propyl]indole-2-carbonitrile is Cc1c(CN2CCC3(CCN(c4c(Oc5ccc(Cl)cc5F)ncn4C)C3)C2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(C)=O)CC1.
What is the InChIKey of 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfinylpiperazin-1-yl)propyl]indole-2-carbonitrile?
The InChIKey is SINDBHRDGZOERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClFN8O2S/c1-25(43-13-15-45(16-14-43)49(4)47)20-46-29(19-39)18-30-26(2)27(5-7-32(30)46)21-42-11-9-36(22-42)10-12-44(23-36)35-34(40-24-41(35)3)48-33-8-6-28(37)17-31(33)38/h5-8,17-18,24-25H,9-16,20-23H2,1-4H3.
What are the key properties of 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfinylpiperazin-1-yl)propyl]indole-2-carbonitrile?
5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfinylpiperazin-1-yl)propyl]indole-2-carbonitrile has a molecular weight of 707.32 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfinylpiperazin-1-yl)propyl]indole-2-carbonitrile is sourced from PubChem (CID 142548434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).