1-(4-methoxyphenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile

C35H33F3N6O5S — CID 67198328

IUPAC1-(4-methoxyphenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(NCc3ccc(N4CCN(C)CC4)cc3)(c3cccnc3OCC(F)(F)F)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C35H33F3N6O5S/c1-42-16-18-43(19-17-42)26-8-5-24(6-9-26)22-41-35(29-4-3-15-40-32(29)49-23-34(36,37)38)30-20-25(21-39)7-14-31(30)44(33(35)45)50(46,47)28-12-10-27(48-2)11-13-28/h3-15,20,41H,16-19,22-23H2,1-2H3
InChIKeyHXKKYKPHHRVAFC-UHFFFAOYSA-N
MW706.75 g/mol
LogP4.42
Rot. Bonds10

About 1-(4-methoxyphenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile

1-(4-methoxyphenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile (PubChem CID 67198328) has the molecular formula C35H33F3N6O5S and a molecular weight of 706.75 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile
PubChem CID67198328
Molecular FormulaC35H33F3N6O5S
Molecular Weight706.75 g/mol
Exact Mass706.22
IUPAC Name1-(4-methoxyphenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(NCc3ccc(N4CCN(C)CC4)cc3)(c3cccnc3OCC(F)(F)F)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C35H33F3N6O5S/c1-42-16-18-43(19-17-42)26-8-5-24(6-9-26)22-41-35(29-4-3-15-40-32(29)49-23-34(36,37)38)30-20-25(21-39)7-14-31(30)44(33(35)45)50(46,47)28-12-10-27(48-2)11-13-28/h3-15,20,41H,16-19,22-23H2,1-2H3
InChIKeyHXKKYKPHHRVAFC-UHFFFAOYSA-N
XLogP4.42
TPSA128.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.75
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile (CID 67198328) is 1-(4-methoxyphenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile is COc1ccc(S(=O)(=O)N2C(=O)C(NCc3ccc(N4CCN(C)CC4)cc3)(c3cccnc3OCC(F)(F)F)c3cc(C#N)ccc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile?
The InChIKey is HXKKYKPHHRVAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N6O5S/c1-42-16-18-43(19-17-42)26-8-5-24(6-9-26)22-41-35(29-4-3-15-40-32(29)49-23-34(36,37)38)30-20-25(21-39)7-14-31(30)44(33(35)45)50(46,47)28-12-10-27(48-2)11-13-28/h3-15,20,41H,16-19,22-23H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile?
1-(4-methoxyphenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile has a molecular weight of 706.75 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile is sourced from PubChem (CID 67198328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).