4-[2-[1-benzhydryl-5-chloro-2-[2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid

C40H44ClN3O6S — CID 44564173

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

4-[2-[1-benzhydryl-5-chloro-2-[2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (PubChem CID 44564173) has the molecular formula C40H44ClN3O6S and a molecular weight of 730.33 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
• PubChem CID: 44564173
• Molecular Formula: C40H44ClN3O6S
• Molecular Weight: 730.33 g/mol
• Exact Mass: 729.26
• IUPAC Name: 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
• SMILES: COC[C@@H]1CCCN1CCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H44ClN3O6S/c1-49-28-33-13-8-23-43(33)24-26-51(47,48)42-22-20-38-35(21-25-50-34-17-14-31(15-18-34)40(45)46)36-27-32(41)16-19-37(36)44(38)39(29-9-4-2-5-10-29)30-11-6-3-7-12-30/h2-7,9-12,14-19,27,33,39,42H,8,13,20-26,28H2,1H3,(H,45,46)/t33-/m0/s1
• InChIKey: SVVGZEGLPGLFQA-XIFFEERXSA-N
• XLogP: 6.82
• TPSA: 110.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.33
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?

The IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (CID 44564173) is 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.

What is the SMILES notation for 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?

The canonical SMILES for 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is COC[C@@H]1CCCN1CCS(=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-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?

The InChIKey is SVVGZEGLPGLFQA-XIFFEERXSA-N. The full InChI is InChI=1S/C40H44ClN3O6S/c1-49-28-33-13-8-23-43(33)24-26-51(47,48)42-22-20-38-35(21-25-50-34-17-14-31(15-18-34)40(45)46)36-27-32(41)16-19-37(36)44(38)39(29-9-4-2-5-10-29)30-11-6-3-7-12-30/h2-7,9-12,14-19,27,33,39,42H,8,13,20-26,28H2,1H3,(H,45,46)/t33-/m0/s1.

What are the key properties of 4-[2-[1-benzhydryl-5-chloro-2-[2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?

4-[2-[1-benzhydryl-5-chloro-2-[2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid has a molecular weight of 730.33 g/mol, XLogP of 6.82, 17 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-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 44564173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).