[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate

C23H23N3O3 — CID 55562675

IUPAC[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate
SMILESCC(OC(=O)CCn1ccc2ccccc21)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C23H23N3O3/c1-18(23(28)26(15-7-14-24)20-9-3-2-4-10-20)29-22(27)13-17-25-16-12-19-8-5-6-11-21(19)25/h2-6,8-12,16,18H,7,13,15,17H2,1H3
InChIKeyVRRUUHKNMFKKPL-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.91
Rot. Bonds8

About [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate

[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate (PubChem CID 55562675) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate.

Molecular Properties

Compound Name[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate
PubChem CID55562675
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate
SMILESCC(OC(=O)CCn1ccc2ccccc21)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C23H23N3O3/c1-18(23(28)26(15-7-14-24)20-9-3-2-4-10-20)29-22(27)13-17-25-16-12-19-8-5-6-11-21(19)25/h2-6,8-12,16,18H,7,13,15,17H2,1H3
InChIKeyVRRUUHKNMFKKPL-UHFFFAOYSA-N
XLogP3.91
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 8642439
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 99799797
N,N-bis(2-cyanoethyl)-3-indol-1-ylpropanamide
CID 51095546
(1-anilino-1-oxopropan-2-yl) 3-indol-1-ylpropanoate
CID 86906520
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate
CID 55378756
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42975643
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2-methoxy-5-methylphenyl)-4-oxobutanoate
CID 42974161
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 8663665
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 51712921
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 42974227
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 42973857
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 71851480

Frequently Asked Questions

What is the IUPAC name of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate?
The IUPAC name of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate (CID 55562675) is [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate.
What is the SMILES notation for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate?
The canonical SMILES for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate is CC(OC(=O)CCn1ccc2ccccc21)C(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate?
The InChIKey is VRRUUHKNMFKKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-18(23(28)26(15-7-14-24)20-9-3-2-4-10-20)29-22(27)13-17-25-16-12-19-8-5-6-11-21(19)25/h2-6,8-12,16,18H,7,13,15,17H2,1H3.
What are the key properties of [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate?
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate has a molecular weight of 389.46 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate is sourced from PubChem (CID 55562675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).