4-[2-[1-benzhydryl-5-chloro-2-[2-(pyridin-4-ylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid

C38H34ClN3O5S — CID 10175616

IUPAC4-[2-[1-benzhydryl-5-chloro-2-[2-(pyridin-4-ylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccncc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C38H34ClN3O5S/c39-31-13-16-35-34(25-31)33(20-24-47-32-14-11-30(12-15-32)38(43)44)36(19-23-41-48(45,46)26-27-17-21-40-22-18-27)42(35)37(28-7-3-1-4-8-28)29-9-5-2-6-10-29/h1-18,21-22,25,37,41H,19-20,23-24,26H2,(H,43,44)
InChIKeyNGOXLJSKSKCLJH-UHFFFAOYSA-N
MW680.23 g/mol
LogP7.31
Rot. Bonds14

About 4-[2-[1-benzhydryl-5-chloro-2-[2-(pyridin-4-ylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid

4-[2-[1-benzhydryl-5-chloro-2-[2-(pyridin-4-ylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid (PubChem CID 10175616) has the molecular formula C38H34ClN3O5S and a molecular weight of 680.23 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-5-chloro-2-[2-(pyridin-4-ylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-benzhydryl-5-chloro-2-[2-(pyridin-4-ylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid
PubChem CID10175616
Molecular FormulaC38H34ClN3O5S
Molecular Weight680.23 g/mol
Exact Mass679.19
IUPAC Name4-[2-[1-benzhydryl-5-chloro-2-[2-(pyridin-4-ylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccncc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C38H34ClN3O5S/c39-31-13-16-35-34(25-31)33(20-24-47-32-14-11-30(12-15-32)38(43)44)36(19-23-41-48(45,46)26-27-17-21-40-22-18-27)42(35)37(28-7-3-1-4-8-28)29-9-5-2-6-10-29/h1-18,21-22,25,37,41H,19-20,23-24,26H2,(H,43,44)
InChIKeyNGOXLJSKSKCLJH-UHFFFAOYSA-N
XLogP7.31
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.23
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-(pyridin-4-ylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-(pyridin-4-ylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid (CID 10175616) is 4-[2-[1-benzhydryl-5-chloro-2-[2-(pyridin-4-ylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[1-benzhydryl-5-chloro-2-[2-(pyridin-4-ylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[1-benzhydryl-5-chloro-2-[2-(pyridin-4-ylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid is O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccncc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[2-[1-benzhydryl-5-chloro-2-[2-(pyridin-4-ylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid?
The InChIKey is NGOXLJSKSKCLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34ClN3O5S/c39-31-13-16-35-34(25-31)33(20-24-47-32-14-11-30(12-15-32)38(43)44)36(19-23-41-48(45,46)26-27-17-21-40-22-18-27)42(35)37(28-7-3-1-4-8-28)29-9-5-2-6-10-29/h1-18,21-22,25,37,41H,19-20,23-24,26H2,(H,43,44).
What are the key properties of 4-[2-[1-benzhydryl-5-chloro-2-[2-(pyridin-4-ylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid?
4-[2-[1-benzhydryl-5-chloro-2-[2-(pyridin-4-ylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid has a molecular weight of 680.23 g/mol, XLogP of 7.31, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-benzhydryl-5-chloro-2-[2-(pyridin-4-ylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 10175616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).