benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate

C40H34N4O3 — CID 69202153

IUPACbenzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate
SMILESCCC(c1ccc(C(=O)NCc2cccnc2)cc1-c1ccc(C)cc1C(=O)OCc1ccccc1)c1c[nH]c2cc(C#N)ccc12
InChIInChI=1S/C40H34N4O3/c1-3-31(37-24-43-38-19-28(21-41)12-15-34(37)38)32-16-13-30(39(45)44-23-29-10-7-17-42-22-29)20-35(32)33-14-11-26(2)18-36(33)40(46)47-25-27-8-5-4-6-9-27/h4-20,22,24,31,43H,3,23,25H2,1-2H3,(H,44,45)
InChIKeyBCADKPAQLXKQFY-UHFFFAOYSA-N
MW618.74 g/mol
LogP8.24
Rot. Bonds10

About benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate

benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate (PubChem CID 69202153) has the molecular formula C40H34N4O3 and a molecular weight of 618.74 g/mol. Its IUPAC name is benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate.

Molecular Properties

Compound Namebenzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate
PubChem CID69202153
Molecular FormulaC40H34N4O3
Molecular Weight618.74 g/mol
Exact Mass618.26
IUPAC Namebenzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate
SMILESCCC(c1ccc(C(=O)NCc2cccnc2)cc1-c1ccc(C)cc1C(=O)OCc1ccccc1)c1c[nH]c2cc(C#N)ccc12
InChIInChI=1S/C40H34N4O3/c1-3-31(37-24-43-38-19-28(21-41)12-15-34(37)38)32-16-13-30(39(45)44-23-29-10-7-17-42-22-29)20-35(32)33-14-11-26(2)18-36(33)40(46)47-25-27-8-5-4-6-9-27/h4-20,22,24,31,43H,3,23,25H2,1-2H3,(H,44,45)
InChIKeyBCADKPAQLXKQFY-UHFFFAOYSA-N
XLogP8.24
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate?
The IUPAC name of benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate (CID 69202153) is benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate.
What is the SMILES notation for benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate?
The canonical SMILES for benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate is CCC(c1ccc(C(=O)NCc2cccnc2)cc1-c1ccc(C)cc1C(=O)OCc1ccccc1)c1c[nH]c2cc(C#N)ccc12.
What is the InChIKey of benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate?
The InChIKey is BCADKPAQLXKQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N4O3/c1-3-31(37-24-43-38-19-28(21-41)12-15-34(37)38)32-16-13-30(39(45)44-23-29-10-7-17-42-22-29)20-35(32)33-14-11-26(2)18-36(33)40(46)47-25-27-8-5-4-6-9-27/h4-20,22,24,31,43H,3,23,25H2,1-2H3,(H,44,45).
What are the key properties of benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate?
benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate has a molecular weight of 618.74 g/mol, XLogP of 8.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate is sourced from PubChem (CID 69202153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).