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

C40H37ClN2O5S — CID 10129473

IUPAC4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESCc1ccccc1CS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H37ClN2O5S/c1-28-10-8-9-15-32(28)27-49(46,47)42-24-22-38-35(23-25-48-34-19-16-31(17-20-34)40(44)45)36-26-33(41)18-21-37(36)43(38)39(29-11-4-2-5-12-29)30-13-6-3-7-14-30/h2-21,26,39,42H,22-25,27H2,1H3,(H,44,45)
InChIKeyPOKGWTUFPVVJFQ-UHFFFAOYSA-N
MW693.27 g/mol
LogP8.22
Rot. Bonds14

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

4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (PubChem CID 10129473) has the molecular formula C40H37ClN2O5S and a molecular weight of 693.27 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
PubChem CID10129473
Molecular FormulaC40H37ClN2O5S
Molecular Weight693.27 g/mol
Exact Mass692.21
IUPAC Name4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESCc1ccccc1CS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H37ClN2O5S/c1-28-10-8-9-15-32(28)27-49(46,47)42-24-22-38-35(23-25-48-34-19-16-31(17-20-34)40(44)45)36-26-33(41)18-21-37(36)43(38)39(29-11-4-2-5-12-29)30-13-6-3-7-14-30/h2-21,26,39,42H,22-25,27H2,1H3,(H,44,45)
InChIKeyPOKGWTUFPVVJFQ-UHFFFAOYSA-N
XLogP8.22
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.27
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (CID 10129473) is 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is Cc1ccccc1CS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The InChIKey is POKGWTUFPVVJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClN2O5S/c1-28-10-8-9-15-32(28)27-49(46,47)42-24-22-38-35(23-25-48-34-19-16-31(17-20-34)40(44)45)36-26-33(41)18-21-37(36)43(38)39(29-11-4-2-5-12-29)30-13-6-3-7-14-30/h2-21,26,39,42H,22-25,27H2,1H3,(H,44,45).
What are the key properties of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid has a molecular weight of 693.27 g/mol, XLogP of 8.22, 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-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 10129473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).