3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide

C25H21BrN4O — CID 69202216

IUPAC3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
SMILESCCn1cc(Cc2ccc(C(=O)NCc3ccccn3)cc2Br)c2ccc(C#N)cc21
InChIInChI=1S/C25H21BrN4O/c1-2-30-16-20(22-9-6-17(14-27)11-24(22)30)12-18-7-8-19(13-23(18)26)25(31)29-15-21-5-3-4-10-28-21/h3-11,13,16H,2,12,15H2,1H3,(H,29,31)
InChIKeyKMORFCIUAOQEOE-UHFFFAOYSA-N
MW473.37 g/mol
LogP5.21
Rot. Bonds6

About 3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide

3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 69202216) has the molecular formula C25H21BrN4O and a molecular weight of 473.37 g/mol. Its IUPAC name is 3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID69202216
Molecular FormulaC25H21BrN4O
Molecular Weight473.37 g/mol
Exact Mass472.09
IUPAC Name3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
SMILESCCn1cc(Cc2ccc(C(=O)NCc3ccccn3)cc2Br)c2ccc(C#N)cc21
InChIInChI=1S/C25H21BrN4O/c1-2-30-16-20(22-9-6-17(14-27)11-24(22)30)12-18-7-8-19(13-23(18)26)25(31)29-15-21-5-3-4-10-28-21/h3-11,13,16H,2,12,15H2,1H3,(H,29,31)
InChIKeyKMORFCIUAOQEOE-UHFFFAOYSA-N
XLogP5.21
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid
CID 69201408
2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 11526807
2-[2-[[1-ethyl-6-[(Z)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 87731772
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoic acid
CID 11664088
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methylbenzoic acid
CID 11628107
2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 69202383
1-ethyl-2,3-dimethyl-N-(pyridin-2-ylmethyl)indole-5-carboxamide
CID 35524105
4-[(4-cyanophenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 109060862
3-(2-aminoethyl)-1-ethylindole-6-carbonitrile
CID 105466888
4-(methylaminomethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 90338069
3-methyl-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide
CID 110469148
1-ethyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]indole-6-carbonitrile
CID 69200545

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide (CID 69202216) is 3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide is CCn1cc(Cc2ccc(C(=O)NCc3ccccn3)cc2Br)c2ccc(C#N)cc21.
What is the InChIKey of 3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is KMORFCIUAOQEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O/c1-2-30-16-20(22-9-6-17(14-27)11-24(22)30)12-18-7-8-19(13-23(18)26)25(31)29-15-21-5-3-4-10-28-21/h3-11,13,16H,2,12,15H2,1H3,(H,29,31).
What are the key properties of 3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide?
3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 473.37 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 69202216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).