4-[3-[1-benzhydryl-5-chloro-2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid

C42H48ClN3O4S — CID 10290348

IUPAC4-[3-[1-benzhydryl-5-chloro-2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid
SMILESCC1CCCC(C)N1CCS(=O)(=O)NCCc1c(CCCc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H48ClN3O4S/c1-30-11-9-12-31(2)45(30)27-28-51(49,50)44-26-25-40-37(18-10-13-32-19-21-35(22-20-32)42(47)48)38-29-36(43)23-24-39(38)46(40)41(33-14-5-3-6-15-33)34-16-7-4-8-17-34/h3-8,14-17,19-24,29-31,41,44H,9-13,18,25-28H2,1-2H3,(H,47,48)
InChIKeyLKHXERLHWRRRTM-UHFFFAOYSA-N
MW726.38 g/mol
LogP8.53
Rot. Bonds15

About 4-[3-[1-benzhydryl-5-chloro-2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid

4-[3-[1-benzhydryl-5-chloro-2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid (PubChem CID 10290348) has the molecular formula C42H48ClN3O4S and a molecular weight of 726.38 g/mol. Its IUPAC name is 4-[3-[1-benzhydryl-5-chloro-2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[1-benzhydryl-5-chloro-2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid
PubChem CID10290348
Molecular FormulaC42H48ClN3O4S
Molecular Weight726.38 g/mol
Exact Mass725.31
IUPAC Name4-[3-[1-benzhydryl-5-chloro-2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid
SMILESCC1CCCC(C)N1CCS(=O)(=O)NCCc1c(CCCc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H48ClN3O4S/c1-30-11-9-12-31(2)45(30)27-28-51(49,50)44-26-25-40-37(18-10-13-32-19-21-35(22-20-32)42(47)48)38-29-36(43)23-24-39(38)46(40)41(33-14-5-3-6-15-33)34-16-7-4-8-17-34/h3-8,14-17,19-24,29-31,41,44H,9-13,18,25-28H2,1-2H3,(H,47,48)
InChIKeyLKHXERLHWRRRTM-UHFFFAOYSA-N
XLogP8.53
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.38
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-benzhydryl-5-chloro-2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid?
The IUPAC name of 4-[3-[1-benzhydryl-5-chloro-2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid (CID 10290348) is 4-[3-[1-benzhydryl-5-chloro-2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-[1-benzhydryl-5-chloro-2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid?
The canonical SMILES for 4-[3-[1-benzhydryl-5-chloro-2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid is CC1CCCC(C)N1CCS(=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-(2,6-dimethylpiperidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid?
The InChIKey is LKHXERLHWRRRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48ClN3O4S/c1-30-11-9-12-31(2)45(30)27-28-51(49,50)44-26-25-40-37(18-10-13-32-19-21-35(22-20-32)42(47)48)38-29-36(43)23-24-39(38)46(40)41(33-14-5-3-6-15-33)34-16-7-4-8-17-34/h3-8,14-17,19-24,29-31,41,44H,9-13,18,25-28H2,1-2H3,(H,47,48).
What are the key properties of 4-[3-[1-benzhydryl-5-chloro-2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid?
4-[3-[1-benzhydryl-5-chloro-2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid has a molecular weight of 726.38 g/mol, XLogP of 8.53, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-benzhydryl-5-chloro-2-[2-[2-(2,6-dimethylpiperidin-1-yl)ethylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid is sourced from PubChem (CID 10290348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).