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

C36H44ClFN8O3S — CID 138497655

IUPAC5-[[7-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile
SMILESCc1c(CN2CCCC23CCN(c2c(Oc4ccc(Cl)cc4F)ncn2C)C3)ccc2c1cc(C#N)n2CC(C)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C36H44ClFN8O3S/c1-25(42-14-16-45(17-15-42)50(4,47)48)21-46-29(20-39)19-30-26(2)27(6-8-32(30)46)22-44-12-5-10-36(44)11-13-43(23-36)35-34(40-24-41(35)3)49-33-9-7-28(37)18-31(33)38/h6-9,18-19,24-25H,5,10-17,21-23H2,1-4H3
InChIKeyDTAIRBYESKVEJO-UHFFFAOYSA-N
MW723.32 g/mol
LogP5.35
Rot. Bonds9

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

5-[[7-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile (PubChem CID 138497655) has the molecular formula C36H44ClFN8O3S and a molecular weight of 723.32 g/mol. Its IUPAC name is 5-[[7-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile.

Molecular Properties

Compound Name5-[[7-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile
PubChem CID138497655
Molecular FormulaC36H44ClFN8O3S
Molecular Weight723.32 g/mol
Exact Mass722.29
IUPAC Name5-[[7-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile
SMILESCc1c(CN2CCCC23CCN(c2c(Oc4ccc(Cl)cc4F)ncn2C)C3)ccc2c1cc(C#N)n2CC(C)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C36H44ClFN8O3S/c1-25(42-14-16-45(17-15-42)50(4,47)48)21-46-29(20-39)19-30-26(2)27(6-8-32(30)46)22-44-12-5-10-36(44)11-13-43(23-36)35-34(40-24-41(35)3)49-33-9-7-28(37)18-31(33)38/h6-9,18-19,24-25H,5,10-17,21-23H2,1-4H3
InChIKeyDTAIRBYESKVEJO-UHFFFAOYSA-N
XLogP5.35
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.32
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[7-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile?
The IUPAC name of 5-[[7-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile (CID 138497655) is 5-[[7-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile.
What is the SMILES notation for 5-[[7-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile?
The canonical SMILES for 5-[[7-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile is Cc1c(CN2CCCC23CCN(c2c(Oc4ccc(Cl)cc4F)ncn2C)C3)ccc2c1cc(C#N)n2CC(C)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 5-[[7-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile?
The InChIKey is DTAIRBYESKVEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClFN8O3S/c1-25(42-14-16-45(17-15-42)50(4,47)48)21-46-29(20-39)19-30-26(2)27(6-8-32(30)46)22-44-12-5-10-36(44)11-13-43(23-36)35-34(40-24-41(35)3)49-33-9-7-28(37)18-31(33)38/h6-9,18-19,24-25H,5,10-17,21-23H2,1-4H3.
What are the key properties of 5-[[7-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile?
5-[[7-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile has a molecular weight of 723.32 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-1,7-diazaspiro[4.4]nonan-1-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile is sourced from PubChem (CID 138497655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).