(4-cyanophenyl)methyl 2-[3-(5-cyanoindol-1-yl)propanoylamino]propanoate

C23H20N4O3 — CID 70078914

IUPAC(4-cyanophenyl)methyl 2-[3-(5-cyanoindol-1-yl)propanoylamino]propanoate
SMILESCC(NC(=O)CCn1ccc2cc(C#N)ccc21)C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C23H20N4O3/c1-16(23(29)30-15-18-4-2-17(13-24)3-5-18)26-22(28)9-11-27-10-8-20-12-19(14-25)6-7-21(20)27/h2-8,10,12,16H,9,11,15H2,1H3,(H,26,28)
InChIKeyHNECHWAWTHYNOK-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.02
Rot. Bonds7

About (4-cyanophenyl)methyl 2-[3-(5-cyanoindol-1-yl)propanoylamino]propanoate

(4-cyanophenyl)methyl 2-[3-(5-cyanoindol-1-yl)propanoylamino]propanoate (PubChem CID 70078914) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-[3-(5-cyanoindol-1-yl)propanoylamino]propanoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-[3-(5-cyanoindol-1-yl)propanoylamino]propanoate
PubChem CID70078914
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name(4-cyanophenyl)methyl 2-[3-(5-cyanoindol-1-yl)propanoylamino]propanoate
SMILESCC(NC(=O)CCn1ccc2cc(C#N)ccc21)C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C23H20N4O3/c1-16(23(29)30-15-18-4-2-17(13-24)3-5-18)26-22(28)9-11-27-10-8-20-12-19(14-25)6-7-21(20)27/h2-8,10,12,16H,9,11,15H2,1H3,(H,26,28)
InChIKeyHNECHWAWTHYNOK-UHFFFAOYSA-N
XLogP3.02
TPSA107.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-cyanophenyl)methyl 2-[[2-(5-cyanoindol-1-yl)acetyl]amino]propanoate
CID 54128846
1-(3-oxobutyl)indole-5-carbonitrile
CID 107919976
1-(4-oxopentyl)indole-5-carbonitrile
CID 107919956
3-(5-cyanoindol-1-yl)-2-methylpropanamide
CID 107920443
N-propan-2-yl-3-(5-propan-2-yloxyindol-1-yl)propanamide
CID 116625781
1-(2-methylsulfonylethyl)indole-5-carbonitrile
CID 114015955
1-[2-(2-methylpropoxy)ethyl]indole-5-carbonitrile
CID 107920442
(4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887027
(2R,3S)-2-[3-(5-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid
CID 124647642
(2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid
CID 45490726
1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile
CID 114015947
methyl 5-cyanoindole-1-carboxylate
CID 15422551

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-[3-(5-cyanoindol-1-yl)propanoylamino]propanoate?
The IUPAC name of (4-cyanophenyl)methyl 2-[3-(5-cyanoindol-1-yl)propanoylamino]propanoate (CID 70078914) is (4-cyanophenyl)methyl 2-[3-(5-cyanoindol-1-yl)propanoylamino]propanoate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-[3-(5-cyanoindol-1-yl)propanoylamino]propanoate?
The canonical SMILES for (4-cyanophenyl)methyl 2-[3-(5-cyanoindol-1-yl)propanoylamino]propanoate is CC(NC(=O)CCn1ccc2cc(C#N)ccc21)C(=O)OCc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 2-[3-(5-cyanoindol-1-yl)propanoylamino]propanoate?
The InChIKey is HNECHWAWTHYNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-16(23(29)30-15-18-4-2-17(13-24)3-5-18)26-22(28)9-11-27-10-8-20-12-19(14-25)6-7-21(20)27/h2-8,10,12,16H,9,11,15H2,1H3,(H,26,28).
What are the key properties of (4-cyanophenyl)methyl 2-[3-(5-cyanoindol-1-yl)propanoylamino]propanoate?
(4-cyanophenyl)methyl 2-[3-(5-cyanoindol-1-yl)propanoylamino]propanoate has a molecular weight of 400.44 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-[3-(5-cyanoindol-1-yl)propanoylamino]propanoate is sourced from PubChem (CID 70078914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).