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

C37H42FN5O5S — CID 67163168

IUPAC3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-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)cc4)c4ccc(C#N)cc43)CC2)CC1
InChIInChI=1S/C37H42FN5O5S/c1-3-17-40-20-22-41(23-21-40)29-15-18-42(19-16-29)35(44)25-37(31-7-5-6-8-34(31)48-4-2)32-24-27(26-39)9-14-33(32)43(36(37)45)49(46,47)30-12-10-28(38)11-13-30/h5-14,24,29H,3-4,15-23,25H2,1-2H3
InChIKeyBIBJXKRXJNZTHN-UHFFFAOYSA-N
MW687.84 g/mol
LogP4.53
Rot. Bonds10

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

3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile (PubChem CID 67163168) has the molecular formula C37H42FN5O5S and a molecular weight of 687.84 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile
PubChem CID67163168
Molecular FormulaC37H42FN5O5S
Molecular Weight687.84 g/mol
Exact Mass687.29
IUPAC Name3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-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)cc4)c4ccc(C#N)cc43)CC2)CC1
InChIInChI=1S/C37H42FN5O5S/c1-3-17-40-20-22-41(23-21-40)29-15-18-42(19-16-29)35(44)25-37(31-7-5-6-8-34(31)48-4-2)32-24-27(26-39)9-14-33(32)43(36(37)45)49(46,47)30-12-10-28(38)11-13-30/h5-14,24,29H,3-4,15-23,25H2,1-2H3
InChIKeyBIBJXKRXJNZTHN-UHFFFAOYSA-N
XLogP4.53
TPSA114.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.84
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile?
The IUPAC name of 3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile (CID 67163168) is 3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-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)cc4)c4ccc(C#N)cc43)CC2)CC1.
What is the InChIKey of 3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile?
The InChIKey is BIBJXKRXJNZTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN5O5S/c1-3-17-40-20-22-41(23-21-40)29-15-18-42(19-16-29)35(44)25-37(31-7-5-6-8-34(31)48-4-2)32-24-27(26-39)9-14-33(32)43(36(37)45)49(46,47)30-12-10-28(38)11-13-30/h5-14,24,29H,3-4,15-23,25H2,1-2H3.
What are the key properties of 3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile?
3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile has a molecular weight of 687.84 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxo-3-[2-oxo-2-[4-(4-propylpiperazin-1-yl)piperidin-1-yl]ethyl]indole-5-carbonitrile is sourced from PubChem (CID 67163168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).