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

C39H41ClN2O5S — CID 10153521

IUPAC4-[2-[1-benzhydryl-5-chloro-2-[2-(cyclohexylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CC3CCCCC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C39H41ClN2O5S/c40-32-18-21-36-35(26-32)34(23-25-47-33-19-16-31(17-20-33)39(43)44)37(22-24-41-48(45,46)27-28-10-4-1-5-11-28)42(36)38(29-12-6-2-7-13-29)30-14-8-3-9-15-30/h2-3,6-9,12-21,26,28,38,41H,1,4-5,10-11,22-25,27H2,(H,43,44)
InChIKeyBPYRLNDDCNPMSI-UHFFFAOYSA-N
MW685.29 g/mol
LogP8.29
Rot. Bonds14

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

4-[2-[1-benzhydryl-5-chloro-2-[2-(cyclohexylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid (PubChem CID 10153521) has the molecular formula C39H41ClN2O5S and a molecular weight of 685.29 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-5-chloro-2-[2-(cyclohexylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-benzhydryl-5-chloro-2-[2-(cyclohexylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid
PubChem CID10153521
Molecular FormulaC39H41ClN2O5S
Molecular Weight685.29 g/mol
Exact Mass684.24
IUPAC Name4-[2-[1-benzhydryl-5-chloro-2-[2-(cyclohexylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CC3CCCCC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C39H41ClN2O5S/c40-32-18-21-36-35(26-32)34(23-25-47-33-19-16-31(17-20-33)39(43)44)37(22-24-41-48(45,46)27-28-10-4-1-5-11-28)42(36)38(29-12-6-2-7-13-29)30-14-8-3-9-15-30/h2-3,6-9,12-21,26,28,38,41H,1,4-5,10-11,22-25,27H2,(H,43,44)
InChIKeyBPYRLNDDCNPMSI-UHFFFAOYSA-N
XLogP8.29
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.29
LogP ≤ 58.29
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-(cyclohexylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-(cyclohexylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid (CID 10153521) is 4-[2-[1-benzhydryl-5-chloro-2-[2-(cyclohexylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[1-benzhydryl-5-chloro-2-[2-(cyclohexylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[1-benzhydryl-5-chloro-2-[2-(cyclohexylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid is O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)CC3CCCCC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[2-[1-benzhydryl-5-chloro-2-[2-(cyclohexylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid?
The InChIKey is BPYRLNDDCNPMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClN2O5S/c40-32-18-21-36-35(26-32)34(23-25-47-33-19-16-31(17-20-33)39(43)44)37(22-24-41-48(45,46)27-28-10-4-1-5-11-28)42(36)38(29-12-6-2-7-13-29)30-14-8-3-9-15-30/h2-3,6-9,12-21,26,28,38,41H,1,4-5,10-11,22-25,27H2,(H,43,44).
What are the key properties of 4-[2-[1-benzhydryl-5-chloro-2-[2-(cyclohexylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid?
4-[2-[1-benzhydryl-5-chloro-2-[2-(cyclohexylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid has a molecular weight of 685.29 g/mol, XLogP of 8.29, 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-(cyclohexylmethylsulfonylamino)ethyl]indol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 10153521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).