1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile

C37H41F2N5O5S — CID 67165046

IUPAC1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile
SMILESCCCN1CCN(C2CCN(C(=O)CC3(c4ccccc4OCC)C(=O)N(S(=O)(=O)c4ccc(F)cc4F)c4ccc(C#N)cc43)CC2)CC1
InChIInChI=1S/C37H41F2N5O5S/c1-3-15-41-18-20-42(21-19-41)28-13-16-43(17-14-28)35(45)24-37(29-7-5-6-8-33(29)49-4-2)30-22-26(25-40)9-11-32(30)44(36(37)46)50(47,48)34-12-10-27(38)23-31(34)39/h5-12,22-23,28H,3-4,13-21,24H2,1-2H3
InChIKeyOSTWDUOHFFPMOD-UHFFFAOYSA-N
MW705.83 g/mol
LogP4.67
Rot. Bonds10

About 1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile

1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile (PubChem CID 67165046) has the molecular formula C37H41F2N5O5S and a molecular weight of 705.83 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile
PubChem CID67165046
Molecular FormulaC37H41F2N5O5S
Molecular Weight705.83 g/mol
Exact Mass705.28
IUPAC Name1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile
SMILESCCCN1CCN(C2CCN(C(=O)CC3(c4ccccc4OCC)C(=O)N(S(=O)(=O)c4ccc(F)cc4F)c4ccc(C#N)cc43)CC2)CC1
InChIInChI=1S/C37H41F2N5O5S/c1-3-15-41-18-20-42(21-19-41)28-13-16-43(17-14-28)35(45)24-37(29-7-5-6-8-33(29)49-4-2)30-22-26(25-40)9-11-32(30)44(36(37)46)50(47,48)34-12-10-27(38)23-31(34)39/h5-12,22-23,28H,3-4,13-21,24H2,1-2H3
InChIKeyOSTWDUOHFFPMOD-UHFFFAOYSA-N
XLogP4.67
TPSA114.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.83
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile?
The IUPAC name of 1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile (CID 67165046) is 1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile.
What is the SMILES notation for 1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile?
The canonical SMILES for 1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile is CCCN1CCN(C2CCN(C(=O)CC3(c4ccccc4OCC)C(=O)N(S(=O)(=O)c4ccc(F)cc4F)c4ccc(C#N)cc43)CC2)CC1.
What is the InChIKey of 1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile?
The InChIKey is OSTWDUOHFFPMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F2N5O5S/c1-3-15-41-18-20-42(21-19-41)28-13-16-43(17-14-28)35(45)24-37(29-7-5-6-8-33(29)49-4-2)30-22-26(25-40)9-11-32(30)44(36(37)46)50(47,48)34-12-10-27(38)23-31(34)39/h5-12,22-23,28H,3-4,13-21,24H2,1-2H3.
What are the key properties of 1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile?
1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile has a molecular weight of 705.83 g/mol, XLogP of 4.67, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile is sourced from PubChem (CID 67165046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).