2-[2-[1-benzhydryl-5-chloro-2-[2-(3,4-dichloro-N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid

C39H33Cl3N2O5S — CID 68683006

IUPAC2-[2-[1-benzhydryl-5-chloro-2-[2-(3,4-dichloro-N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESCS(=O)(=O)N(CCc1c(CCOc2ccccc2C(=O)O)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C39H33Cl3N2O5S/c1-50(47,48)43(29-17-18-33(41)34(42)25-29)22-20-36-30(21-23-49-37-15-9-8-14-31(37)39(45)46)32-24-28(40)16-19-35(32)44(36)38(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-19,24-25,38H,20-23H2,1H3,(H,45,46)
InChIKeyVSXGQAOCCGDCCX-UHFFFAOYSA-N
MW748.13 g/mol
LogP9.57
Rot. Bonds13

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

2-[2-[1-benzhydryl-5-chloro-2-[2-(3,4-dichloro-N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid (PubChem CID 68683006) has the molecular formula C39H33Cl3N2O5S and a molecular weight of 748.13 g/mol. Its IUPAC name is 2-[2-[1-benzhydryl-5-chloro-2-[2-(3,4-dichloro-N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[1-benzhydryl-5-chloro-2-[2-(3,4-dichloro-N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid
PubChem CID68683006
Molecular FormulaC39H33Cl3N2O5S
Molecular Weight748.13 g/mol
Exact Mass746.12
IUPAC Name2-[2-[1-benzhydryl-5-chloro-2-[2-(3,4-dichloro-N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESCS(=O)(=O)N(CCc1c(CCOc2ccccc2C(=O)O)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C39H33Cl3N2O5S/c1-50(47,48)43(29-17-18-33(41)34(42)25-29)22-20-36-30(21-23-49-37-15-9-8-14-31(37)39(45)46)32-24-28(40)16-19-35(32)44(36)38(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-19,24-25,38H,20-23H2,1H3,(H,45,46)
InChIKeyVSXGQAOCCGDCCX-UHFFFAOYSA-N
XLogP9.57
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.13
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[1-benzhydryl-5-chloro-2-[2-(3,4-dichloro-N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-benzhydryl-5-chloro-2-[2-(3,4-dichloro-N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[1-benzhydryl-5-chloro-2-[2-(3,4-dichloro-N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid (CID 68683006) is 2-[2-[1-benzhydryl-5-chloro-2-[2-(3,4-dichloro-N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[1-benzhydryl-5-chloro-2-[2-(3,4-dichloro-N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[1-benzhydryl-5-chloro-2-[2-(3,4-dichloro-N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid is CS(=O)(=O)N(CCc1c(CCOc2ccccc2C(=O)O)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[2-[1-benzhydryl-5-chloro-2-[2-(3,4-dichloro-N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid?
The InChIKey is VSXGQAOCCGDCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33Cl3N2O5S/c1-50(47,48)43(29-17-18-33(41)34(42)25-29)22-20-36-30(21-23-49-37-15-9-8-14-31(37)39(45)46)32-24-28(40)16-19-35(32)44(36)38(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-19,24-25,38H,20-23H2,1H3,(H,45,46).
What are the key properties of 2-[2-[1-benzhydryl-5-chloro-2-[2-(3,4-dichloro-N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid?
2-[2-[1-benzhydryl-5-chloro-2-[2-(3,4-dichloro-N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid has a molecular weight of 748.13 g/mol, XLogP of 9.57, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-benzhydryl-5-chloro-2-[2-(3,4-dichloro-N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 68683006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).