benzyl 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate

C40H34N4O3 — CID 69202151

IUPACbenzyl 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate
SMILESCCn1cc(Cc2ccc(C(=O)NCc3cccnc3)cc2-c2ccc(C)cc2C(=O)OCc2ccccc2)c2ccc(C#N)cc21
InChIInChI=1S/C40H34N4O3/c1-3-44-25-33(34-16-12-29(22-41)19-38(34)44)20-31-13-14-32(39(45)43-24-30-10-7-17-42-23-30)21-36(31)35-15-11-27(2)18-37(35)40(46)47-26-28-8-5-4-6-9-28/h4-19,21,23,25H,3,20,24,26H2,1-2H3,(H,43,45)
InChIKeyXJEQAFKYPKWOIJ-UHFFFAOYSA-N
MW618.74 g/mol
LogP7.78
Rot. Bonds10

About benzyl 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate

benzyl 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate (PubChem CID 69202151) has the molecular formula C40H34N4O3 and a molecular weight of 618.74 g/mol. Its IUPAC name is benzyl 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate.

Molecular Properties

Compound Namebenzyl 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate
PubChem CID69202151
Molecular FormulaC40H34N4O3
Molecular Weight618.74 g/mol
Exact Mass618.26
IUPAC Namebenzyl 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate
SMILESCCn1cc(Cc2ccc(C(=O)NCc3cccnc3)cc2-c2ccc(C)cc2C(=O)OCc2ccccc2)c2ccc(C#N)cc21
InChIInChI=1S/C40H34N4O3/c1-3-44-25-33(34-16-12-29(22-41)19-38(34)44)20-31-13-14-32(39(45)43-24-30-10-7-17-42-23-30)21-36(31)35-15-11-27(2)18-37(35)40(46)47-26-28-8-5-4-6-9-28/h4-19,21,23,25H,3,20,24,26H2,1-2H3,(H,43,45)
InChIKeyXJEQAFKYPKWOIJ-UHFFFAOYSA-N
XLogP7.78
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate?
The IUPAC name of benzyl 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate (CID 69202151) is benzyl 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate.
What is the SMILES notation for benzyl 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate?
The canonical SMILES for benzyl 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate is CCn1cc(Cc2ccc(C(=O)NCc3cccnc3)cc2-c2ccc(C)cc2C(=O)OCc2ccccc2)c2ccc(C#N)cc21.
What is the InChIKey of benzyl 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate?
The InChIKey is XJEQAFKYPKWOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N4O3/c1-3-44-25-33(34-16-12-29(22-41)19-38(34)44)20-31-13-14-32(39(45)43-24-30-10-7-17-42-23-30)21-36(31)35-15-11-27(2)18-37(35)40(46)47-26-28-8-5-4-6-9-28/h4-19,21,23,25H,3,20,24,26H2,1-2H3,(H,43,45).
What are the key properties of benzyl 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate?
benzyl 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate has a molecular weight of 618.74 g/mol, XLogP of 7.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methylbenzoate is sourced from PubChem (CID 69202151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).