4-[2-[1-benzhydryl-5-chloro-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid

C40H35ClN2O5S — CID 10153539

About 4-[2-[1-benzhydryl-5-chloro-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid

4-[2-[1-benzhydryl-5-chloro-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (PubChem CID 10153539) has the molecular formula C40H35ClN2O5S and a molecular weight of 691.25 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-5-chloro-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-benzhydryl-5-chloro-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
• PubChem CID: 10153539
• Molecular Formula: C40H35ClN2O5S
• Molecular Weight: 691.25 g/mol
• Exact Mass: 690.20
• IUPAC Name: 4-[2-[1-benzhydryl-5-chloro-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
• SMILES: O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)/C=C/c3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
• InChI: InChI=1S/C40H35ClN2O5S/c41-33-18-21-37-36(28-33)35(23-26-48-34-19-16-32(17-20-34)40(44)45)38(22-25-42-49(46,47)27-24-29-10-4-1-5-11-29)43(37)39(30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-21,24,27-28,39,42H,22-23,25-26H2,(H,44,45)/b27-24+
• InChIKey: TXRMEAHPCBFIOX-SOYKGTTHSA-N
• XLogP: 8.38
• TPSA: 97.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.25
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?

The IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (CID 10153539) is 4-[2-[1-benzhydryl-5-chloro-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.

What is the SMILES notation for 4-[2-[1-benzhydryl-5-chloro-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?

The canonical SMILES for 4-[2-[1-benzhydryl-5-chloro-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)/C=C/c3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.

What is the InChIKey of 4-[2-[1-benzhydryl-5-chloro-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?

The InChIKey is TXRMEAHPCBFIOX-SOYKGTTHSA-N. The full InChI is InChI=1S/C40H35ClN2O5S/c41-33-18-21-37-36(28-33)35(23-26-48-34-19-16-32(17-20-34)40(44)45)38(22-25-42-49(46,47)27-24-29-10-4-1-5-11-29)43(37)39(30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-21,24,27-28,39,42H,22-23,25-26H2,(H,44,45)/b27-24+.

What are the key properties of 4-[2-[1-benzhydryl-5-chloro-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?

4-[2-[1-benzhydryl-5-chloro-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid has a molecular weight of 691.25 g/mol, XLogP of 8.38, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-benzhydryl-5-chloro-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 10153539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).