[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate

C20H19N5O3 — CID 55999402

IUPAC[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
SMILESN#CCCn1cc(C(=O)COC(=O)CCNc2ncccn2)c2ccccc21
InChIInChI=1S/C20H19N5O3/c21-8-3-12-25-13-16(15-5-1-2-6-17(15)25)18(26)14-28-19(27)7-11-24-20-22-9-4-10-23-20/h1-2,4-6,9-10,13H,3,7,11-12,14H2,(H,22,23,24)
InChIKeyHOGBEJONPIVEDC-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.57
Rot. Bonds9

About [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate (PubChem CID 55999402) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate.

Molecular Properties

Compound Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
PubChem CID55999402
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
SMILESN#CCCn1cc(C(=O)COC(=O)CCNc2ncccn2)c2ccccc21
InChIInChI=1S/C20H19N5O3/c21-8-3-12-25-13-16(15-5-1-2-6-17(15)25)18(26)14-28-19(27)7-11-24-20-22-9-4-10-23-20/h1-2,4-6,9-10,13H,3,7,11-12,14H2,(H,22,23,24)
InChIKeyHOGBEJONPIVEDC-UHFFFAOYSA-N
XLogP2.57
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 7775299
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7224466
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534925
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
CID 16560869
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 55362071
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate
CID 55326130
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
CID 7654135
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate
CID 55311106
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7667910
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 16560875
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 55312363
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 55307454

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate?
The IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate (CID 55999402) is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate.
What is the SMILES notation for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate?
The canonical SMILES for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate is N#CCCn1cc(C(=O)COC(=O)CCNc2ncccn2)c2ccccc21.
What is the InChIKey of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate?
The InChIKey is HOGBEJONPIVEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c21-8-3-12-25-13-16(15-5-1-2-6-17(15)25)18(26)14-28-19(27)7-11-24-20-22-9-4-10-23-20/h1-2,4-6,9-10,13H,3,7,11-12,14H2,(H,22,23,24).
What are the key properties of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate?
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate has a molecular weight of 377.40 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate is sourced from PubChem (CID 55999402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).