(4-cyanophenyl)methyl 2-[[2-(5-cyanoindol-1-yl)acetyl]amino]propanoate

C22H18N4O3 — CID 54128846

IUPAC(4-cyanophenyl)methyl 2-[[2-(5-cyanoindol-1-yl)acetyl]amino]propanoate
SMILESCC(NC(=O)Cn1ccc2cc(C#N)ccc21)C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C22H18N4O3/c1-15(22(28)29-14-17-4-2-16(11-23)3-5-17)25-21(27)13-26-9-8-19-10-18(12-24)6-7-20(19)26/h2-10,15H,13-14H2,1H3,(H,25,27)
InChIKeyNSWJZILBNADMQF-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.63
Rot. Bonds6

About (4-cyanophenyl)methyl 2-[[2-(5-cyanoindol-1-yl)acetyl]amino]propanoate

(4-cyanophenyl)methyl 2-[[2-(5-cyanoindol-1-yl)acetyl]amino]propanoate (PubChem CID 54128846) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-[[2-(5-cyanoindol-1-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-[[2-(5-cyanoindol-1-yl)acetyl]amino]propanoate
PubChem CID54128846
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name(4-cyanophenyl)methyl 2-[[2-(5-cyanoindol-1-yl)acetyl]amino]propanoate
SMILESCC(NC(=O)Cn1ccc2cc(C#N)ccc21)C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C22H18N4O3/c1-15(22(28)29-14-17-4-2-16(11-23)3-5-17)25-21(27)13-26-9-8-19-10-18(12-24)6-7-20(19)26/h2-10,15H,13-14H2,1H3,(H,25,27)
InChIKeyNSWJZILBNADMQF-UHFFFAOYSA-N
XLogP2.63
TPSA107.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-cyanophenyl)methyl 2-[3-(5-cyanoindol-1-yl)propanoylamino]propanoate
CID 70078914
2-(5-cyanoindol-1-yl)-N-(cyclopropylmethyl)acetamide
CID 107920232
3-(5-cyanoindol-1-yl)-2-methylpropanamide
CID 107920443
(2S)-2-[[2-(5-methoxyindol-1-yl)acetyl]amino]propanoic acid
CID 39377928
1-(3-oxobutyl)indole-5-carbonitrile
CID 107919976
(4-cyanophenyl)methyl (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887027
2-[[2-(5-chloroindol-1-yl)acetyl]amino]propanoic acid
CID 53368015
2-(5-phenylmethoxyindol-1-yl)-N-propan-2-ylacetamide
CID 39314820
1-(4-oxopentyl)indole-5-carbonitrile
CID 107919956
1-[(E)-2,3-dichloroprop-2-enyl]indole-5-carbonitrile
CID 107920109
methyl 5-cyanoindole-1-carboxylate
CID 15422551
1-(3-methyl-2-oxobutyl)indole-6-carbonitrile
CID 107916815

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-[[2-(5-cyanoindol-1-yl)acetyl]amino]propanoate?
The IUPAC name of (4-cyanophenyl)methyl 2-[[2-(5-cyanoindol-1-yl)acetyl]amino]propanoate (CID 54128846) is (4-cyanophenyl)methyl 2-[[2-(5-cyanoindol-1-yl)acetyl]amino]propanoate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-[[2-(5-cyanoindol-1-yl)acetyl]amino]propanoate?
The canonical SMILES for (4-cyanophenyl)methyl 2-[[2-(5-cyanoindol-1-yl)acetyl]amino]propanoate is CC(NC(=O)Cn1ccc2cc(C#N)ccc21)C(=O)OCc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 2-[[2-(5-cyanoindol-1-yl)acetyl]amino]propanoate?
The InChIKey is NSWJZILBNADMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-15(22(28)29-14-17-4-2-16(11-23)3-5-17)25-21(27)13-26-9-8-19-10-18(12-24)6-7-20(19)26/h2-10,15H,13-14H2,1H3,(H,25,27).
What are the key properties of (4-cyanophenyl)methyl 2-[[2-(5-cyanoindol-1-yl)acetyl]amino]propanoate?
(4-cyanophenyl)methyl 2-[[2-(5-cyanoindol-1-yl)acetyl]amino]propanoate has a molecular weight of 386.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-[[2-(5-cyanoindol-1-yl)acetyl]amino]propanoate is sourced from PubChem (CID 54128846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).