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

C36H35F3N6O5S — CID 67195681

IUPAC3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylindole-5-carbonitrile
SMILESCCOc1ncccc1C1(NCc2ccc(N3CCN(C)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OCC(F)(F)F)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C36H35F3N6O5S/c1-3-49-33-30(5-4-16-41-33)36(42-23-25-6-9-27(10-7-25)44-19-17-43(2)18-20-44)31-21-26(22-40)8-15-32(31)45(34(36)46)51(47,48)29-13-11-28(12-14-29)50-24-35(37,38)39/h4-16,21,42H,3,17-20,23-24H2,1-2H3
InChIKeyFGCHWFMNUQCFBW-UHFFFAOYSA-N
MW720.77 g/mol
LogP4.81
Rot. Bonds11

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

3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylindole-5-carbonitrile (PubChem CID 67195681) has the molecular formula C36H35F3N6O5S and a molecular weight of 720.77 g/mol. Its IUPAC name is 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylindole-5-carbonitrile
PubChem CID67195681
Molecular FormulaC36H35F3N6O5S
Molecular Weight720.77 g/mol
Exact Mass720.23
IUPAC Name3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylindole-5-carbonitrile
SMILESCCOc1ncccc1C1(NCc2ccc(N3CCN(C)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OCC(F)(F)F)cc2)c2ccc(C#N)cc21
InChIInChI=1S/C36H35F3N6O5S/c1-3-49-33-30(5-4-16-41-33)36(42-23-25-6-9-27(10-7-25)44-19-17-43(2)18-20-44)31-21-26(22-40)8-15-32(31)45(34(36)46)51(47,48)29-13-11-28(12-14-29)50-24-35(37,38)39/h4-16,21,42H,3,17-20,23-24H2,1-2H3
InChIKeyFGCHWFMNUQCFBW-UHFFFAOYSA-N
XLogP4.81
TPSA128.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.77
LogP ≤ 54.81
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-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)phenyl]sulfonylindole-5-carbonitrile (CID 67195681) is 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)phenyl]sulfonylindole-5-carbonitrile is CCOc1ncccc1C1(NCc2ccc(N3CCN(C)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OCC(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-(2,2,2-trifluoroethoxy)phenyl]sulfonylindole-5-carbonitrile?
The InChIKey is FGCHWFMNUQCFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N6O5S/c1-3-49-33-30(5-4-16-41-33)36(42-23-25-6-9-27(10-7-25)44-19-17-43(2)18-20-44)31-21-26(22-40)8-15-32(31)45(34(36)46)51(47,48)29-13-11-28(12-14-29)50-24-35(37,38)39/h4-16,21,42H,3,17-20,23-24H2,1-2H3.
What are the key properties of 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylindole-5-carbonitrile?
3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxo-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylindole-5-carbonitrile has a molecular weight of 720.77 g/mol, XLogP of 4.81, 11 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-(2,2,2-trifluoroethoxy)phenyl]sulfonylindole-5-carbonitrile is sourced from PubChem (CID 67195681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).