2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate

C71H71N5O2 — CID 59236797

IUPAC2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate
SMILESCCC(CC(CC(C)c1cc(-n2c(C(C)(C)C)cc3ccccc32)cc(-n2c(C(C)(C)C)cc3ccccc32)c1)c1cccc(-c2nc3ccccc3n2-c2ccccc2)c1)C(=O)OCCc1cccc(-c2ccccn2)c1
InChIInChI=1S/C71H71N5O2/c1-9-50(69(77)78-38-36-49-23-21-27-52(40-49)61-31-19-20-37-72-61)41-57(51-26-22-28-55(42-51)68-73-62-32-15-18-35-65(62)76(68)58-29-11-10-12-30-58)39-48(2)56-43-59(74-63-33-16-13-24-53(63)45-66(74)70(3,4)5)47-60(44-56)75-64-34-17-14-25-54(64)46-67(75)71(6,7)8/h10-35,37,40,42-48,50,57H,9,36,38-39,41H2,1-8H3
InChIKeyPWSBRKRBLZZLHX-UHFFFAOYSA-N
MW1026.38 g/mol
LogP17.72
Rot. Bonds16

About 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate

2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate (PubChem CID 59236797) has the molecular formula C71H71N5O2 and a molecular weight of 1026.38 g/mol. Its IUPAC name is 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate.

Molecular Properties

Compound Name2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate
PubChem CID59236797
Molecular FormulaC71H71N5O2
Molecular Weight1026.38 g/mol
Exact Mass1025.56
IUPAC Name2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate
SMILESCCC(CC(CC(C)c1cc(-n2c(C(C)(C)C)cc3ccccc32)cc(-n2c(C(C)(C)C)cc3ccccc32)c1)c1cccc(-c2nc3ccccc3n2-c2ccccc2)c1)C(=O)OCCc1cccc(-c2ccccn2)c1
InChIInChI=1S/C71H71N5O2/c1-9-50(69(77)78-38-36-49-23-21-27-52(40-49)61-31-19-20-37-72-61)41-57(51-26-22-28-55(42-51)68-73-62-32-15-18-35-65(62)76(68)58-29-11-10-12-30-58)39-48(2)56-43-59(74-63-33-16-13-24-53(63)45-66(74)70(3,4)5)47-60(44-56)75-64-34-17-14-25-54(64)46-67(75)71(6,7)8/h10-35,37,40,42-48,50,57H,9,36,38-39,41H2,1-8H3
InChIKeyPWSBRKRBLZZLHX-UHFFFAOYSA-N
XLogP17.72
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.38
LogP ≤ 517.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate?
The IUPAC name of 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate (CID 59236797) is 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate.
What is the SMILES notation for 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate?
The canonical SMILES for 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate is CCC(CC(CC(C)c1cc(-n2c(C(C)(C)C)cc3ccccc32)cc(-n2c(C(C)(C)C)cc3ccccc32)c1)c1cccc(-c2nc3ccccc3n2-c2ccccc2)c1)C(=O)OCCc1cccc(-c2ccccn2)c1.
What is the InChIKey of 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate?
The InChIKey is PWSBRKRBLZZLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H71N5O2/c1-9-50(69(77)78-38-36-49-23-21-27-52(40-49)61-31-19-20-37-72-61)41-57(51-26-22-28-55(42-51)68-73-62-32-15-18-35-65(62)76(68)58-29-11-10-12-30-58)39-48(2)56-43-59(74-63-33-16-13-24-53(63)45-66(74)70(3,4)5)47-60(44-56)75-64-34-17-14-25-54(64)46-67(75)71(6,7)8/h10-35,37,40,42-48,50,57H,9,36,38-39,41H2,1-8H3.
What are the key properties of 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate?
2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate has a molecular weight of 1026.38 g/mol, XLogP of 17.72, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyridin-2-ylphenyl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate is sourced from PubChem (CID 59236797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).