3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(trifluoromethoxy)phenyl]sulfonylindole-5-carbonitrile

C35H33F3N6O5S — CID 67195518

IUPAC3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(trifluoromethoxy)phenyl]sulfonylindole-5-carbonitrile
SMILESCCOc1ncccc1C1(NCc2ccc(N3CCN(C)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C35H33F3N6O5S/c1-3-48-32-29(5-4-16-40-32)34(41-23-24-6-9-26(10-7-24)43-19-17-42(2)18-20-43)30-21-25(22-39)8-15-31(30)44(33(34)45)50(46,47)28-13-11-27(12-14-28)49-35(36,37)38/h4-16,21,41H,3,17-20,23H2,1-2H3
InChIKeyIVCNTNWERFXCIE-UHFFFAOYSA-N
MW706.75 g/mol
LogP4.77
Rot. Bonds10

About 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(trifluoromethoxy)phenyl]sulfonylindole-5-carbonitrile

3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(trifluoromethoxy)phenyl]sulfonylindole-5-carbonitrile (PubChem CID 67195518) has the molecular formula C35H33F3N6O5S and a molecular weight of 706.75 g/mol. Its IUPAC name is 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(trifluoromethoxy)phenyl]sulfonylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(trifluoromethoxy)phenyl]sulfonylindole-5-carbonitrile
PubChem CID67195518
Molecular FormulaC35H33F3N6O5S
Molecular Weight706.75 g/mol
Exact Mass706.22
IUPAC Name3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(trifluoromethoxy)phenyl]sulfonylindole-5-carbonitrile
SMILESCCOc1ncccc1C1(NCc2ccc(N3CCN(C)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C35H33F3N6O5S/c1-3-48-32-29(5-4-16-40-32)34(41-23-24-6-9-26(10-7-24)43-19-17-42(2)18-20-43)30-21-25(22-39)8-15-31(30)44(33(34)45)50(46,47)28-13-11-27(12-14-28)49-35(36,37)38/h4-16,21,41H,3,17-20,23H2,1-2H3
InChIKeyIVCNTNWERFXCIE-UHFFFAOYSA-N
XLogP4.77
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 ≤ 54.77
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 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(trifluoromethoxy)phenyl]sulfonylindole-5-carbonitrile?
The IUPAC name of 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(trifluoromethoxy)phenyl]sulfonylindole-5-carbonitrile (CID 67195518) is 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(trifluoromethoxy)phenyl]sulfonylindole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(trifluoromethoxy)phenyl]sulfonylindole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(trifluoromethoxy)phenyl]sulfonylindole-5-carbonitrile is CCOc1ncccc1C1(NCc2ccc(N3CCN(C)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(C#N)cc21.
What is the InChIKey of 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(trifluoromethoxy)phenyl]sulfonylindole-5-carbonitrile?
The InChIKey is IVCNTNWERFXCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N6O5S/c1-3-48-32-29(5-4-16-40-32)34(41-23-24-6-9-26(10-7-24)43-19-17-42(2)18-20-43)30-21-25(22-39)8-15-31(30)44(33(34)45)50(46,47)28-13-11-27(12-14-28)49-35(36,37)38/h4-16,21,41H,3,17-20,23H2,1-2H3.
What are the key properties of 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(trifluoromethoxy)phenyl]sulfonylindole-5-carbonitrile?
3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(trifluoromethoxy)phenyl]sulfonylindole-5-carbonitrile has a molecular weight of 706.75 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(trifluoromethoxy)phenyl]sulfonylindole-5-carbonitrile is sourced from PubChem (CID 67195518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).