3-[4-(4-ethylpiperazin-1-yl)anilino]-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile

C35H33F3N6O5S — CID 67195813

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

3-[4-(4-ethylpiperazin-1-yl)anilino]-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile (PubChem CID 67195813) has the molecular formula C35H33F3N6O5S and a molecular weight of 706.75 g/mol. Its IUPAC name is 3-[4-(4-ethylpiperazin-1-yl)anilino]-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-(4-ethylpiperazin-1-yl)anilino]-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile
• PubChem CID: 67195813
• Molecular Formula: C35H33F3N6O5S
• Molecular Weight: 706.75 g/mol
• Exact Mass: 706.22
• IUPAC Name: 3-[4-(4-ethylpiperazin-1-yl)anilino]-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile
• SMILES: CCN1CCN(c2ccc(NC3(c4cccnc4OCC(F)(F)F)C(=O)N(S(=O)(=O)c4ccc(OC)cc4)c4ccc(C#N)cc43)cc2)CC1
• InChI: InChI=1S/C35H33F3N6O5S/c1-3-42-17-19-43(20-18-42)26-9-7-25(8-10-26)41-35(29-5-4-16-40-32(29)49-23-34(36,37)38)30-21-24(22-39)6-15-31(30)44(33(35)45)50(46,47)28-13-11-27(48-2)12-14-28/h4-16,21,41H,3,17-20,23H2,1-2H3
• InChIKey: YRLYEYCCGLGOKD-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 128.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.75
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethylpiperazin-1-yl)anilino]-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile?

The IUPAC name of 3-[4-(4-ethylpiperazin-1-yl)anilino]-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile (CID 67195813) is 3-[4-(4-ethylpiperazin-1-yl)anilino]-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile.

What is the SMILES notation for 3-[4-(4-ethylpiperazin-1-yl)anilino]-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile?

The canonical SMILES for 3-[4-(4-ethylpiperazin-1-yl)anilino]-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile is CCN1CCN(c2ccc(NC3(c4cccnc4OCC(F)(F)F)C(=O)N(S(=O)(=O)c4ccc(OC)cc4)c4ccc(C#N)cc43)cc2)CC1.

What is the InChIKey of 3-[4-(4-ethylpiperazin-1-yl)anilino]-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile?

The InChIKey is YRLYEYCCGLGOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N6O5S/c1-3-42-17-19-43(20-18-42)26-9-7-25(8-10-26)41-35(29-5-4-16-40-32(29)49-23-34(36,37)38)30-21-24(22-39)6-15-31(30)44(33(35)45)50(46,47)28-13-11-27(48-2)12-14-28/h4-16,21,41H,3,17-20,23H2,1-2H3.

What are the key properties of 3-[4-(4-ethylpiperazin-1-yl)anilino]-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile?

3-[4-(4-ethylpiperazin-1-yl)anilino]-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile has a molecular weight of 706.75 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-ethylpiperazin-1-yl)anilino]-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]indole-5-carbonitrile is sourced from PubChem (CID 67195813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).