4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(1,3-thiazolidin-3-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid

C37H38ClN3O5S2 — CID 10175670

IUPAC4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(1,3-thiazolidin-3-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCN3CCSC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C37H38ClN3O5S2/c38-30-13-16-34-33(25-30)32(18-22-46-31-14-11-29(12-15-31)37(42)43)35(17-19-39-48(44,45)24-21-40-20-23-47-26-40)41(34)36(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-16,25,36,39H,17-24,26H2,(H,42,43)
InChIKeyJUTSKTGAXTWVAO-UHFFFAOYSA-N
MW704.31 g/mol
LogP6.72
Rot. Bonds15

About 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(1,3-thiazolidin-3-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid

4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(1,3-thiazolidin-3-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (PubChem CID 10175670) has the molecular formula C37H38ClN3O5S2 and a molecular weight of 704.31 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(1,3-thiazolidin-3-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(1,3-thiazolidin-3-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
PubChem CID10175670
Molecular FormulaC37H38ClN3O5S2
Molecular Weight704.31 g/mol
Exact Mass703.19
IUPAC Name4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(1,3-thiazolidin-3-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCN3CCSC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C37H38ClN3O5S2/c38-30-13-16-34-33(25-30)32(18-22-46-31-14-11-29(12-15-31)37(42)43)35(17-19-39-48(44,45)24-21-40-20-23-47-26-40)41(34)36(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-16,25,36,39H,17-24,26H2,(H,42,43)
InChIKeyJUTSKTGAXTWVAO-UHFFFAOYSA-N
XLogP6.72
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.31
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(1,3-thiazolidin-3-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(1,3-thiazolidin-3-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (CID 10175670) is 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(1,3-thiazolidin-3-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(1,3-thiazolidin-3-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(1,3-thiazolidin-3-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CCN3CCSC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(1,3-thiazolidin-3-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The InChIKey is JUTSKTGAXTWVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClN3O5S2/c38-30-13-16-34-33(25-30)32(18-22-46-31-14-11-29(12-15-31)37(42)43)35(17-19-39-48(44,45)24-21-40-20-23-47-26-40)41(34)36(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-16,25,36,39H,17-24,26H2,(H,42,43).
What are the key properties of 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(1,3-thiazolidin-3-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(1,3-thiazolidin-3-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid has a molecular weight of 704.31 g/mol, XLogP of 6.72, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-(1,3-thiazolidin-3-yl)ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 10175670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).