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

C41H39ClN2O4S — CID 10129469

IUPAC4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid
SMILESCc1ccccc1CS(=O)(=O)NCCc1c(CCCc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H39ClN2O4S/c1-29-11-8-9-17-34(29)28-49(47,48)43-26-25-39-36(18-10-12-30-19-21-33(22-20-30)41(45)46)37-27-35(42)23-24-38(37)44(39)40(31-13-4-2-5-14-31)32-15-6-3-7-16-32/h2-9,11,13-17,19-24,27,40,43H,10,12,18,25-26,28H2,1H3,(H,45,46)
InChIKeyHYUFSRHVBMKCNP-UHFFFAOYSA-N
MW691.29 g/mol
LogP8.78
Rot. Bonds14

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

4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid (PubChem CID 10129469) has the molecular formula C41H39ClN2O4S and a molecular weight of 691.29 g/mol. Its IUPAC name is 4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid
PubChem CID10129469
Molecular FormulaC41H39ClN2O4S
Molecular Weight691.29 g/mol
Exact Mass690.23
IUPAC Name4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid
SMILESCc1ccccc1CS(=O)(=O)NCCc1c(CCCc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H39ClN2O4S/c1-29-11-8-9-17-34(29)28-49(47,48)43-26-25-39-36(18-10-12-30-19-21-33(22-20-30)41(45)46)37-27-35(42)23-24-38(37)44(39)40(31-13-4-2-5-14-31)32-15-6-3-7-16-32/h2-9,11,13-17,19-24,27,40,43H,10,12,18,25-26,28H2,1H3,(H,45,46)
InChIKeyHYUFSRHVBMKCNP-UHFFFAOYSA-N
XLogP8.78
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.29
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid?
The IUPAC name of 4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid (CID 10129469) is 4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid?
The canonical SMILES for 4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid is Cc1ccccc1CS(=O)(=O)NCCc1c(CCCc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid?
The InChIKey is HYUFSRHVBMKCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39ClN2O4S/c1-29-11-8-9-17-34(29)28-49(47,48)43-26-25-39-36(18-10-12-30-19-21-33(22-20-30)41(45)46)37-27-35(42)23-24-38(37)44(39)40(31-13-4-2-5-14-31)32-15-6-3-7-16-32/h2-9,11,13-17,19-24,27,40,43H,10,12,18,25-26,28H2,1H3,(H,45,46).
What are the key properties of 4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid?
4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid has a molecular weight of 691.29 g/mol, XLogP of 8.78, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid is sourced from PubChem (CID 10129469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).