[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate

C18H22N2O4 — CID 95316821

IUPAC[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate
SMILESCCCNC(=O)CCC(=O)O[C@@H](C)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H22N2O4/c1-3-10-19-16(21)8-9-17(22)24-12(2)18(23)14-11-20-15-7-5-4-6-13(14)15/h4-7,11-12,20H,3,8-10H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyNKVAZLFZKUPIAQ-LBPRGKRZSA-N
MW330.38 g/mol
LogP2.59
Rot. Bonds8

About [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate (PubChem CID 95316821) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate.

Molecular Properties

Compound Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate
PubChem CID95316821
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate
SMILESCCCNC(=O)CCC(=O)O[C@@H](C)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H22N2O4/c1-3-10-19-16(21)8-9-17(22)24-12(2)18(23)14-11-20-15-7-5-4-6-13(14)15/h4-7,11-12,20H,3,8-10H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyNKVAZLFZKUPIAQ-LBPRGKRZSA-N
XLogP2.59
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate with MolForge

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Related Compounds

[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827101
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212497
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 8612958
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 9139492
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877594
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661248
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate
CID 42984097
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 42984043
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676157
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7555308
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673477
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate?
The IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate (CID 95316821) is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate.
What is the SMILES notation for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate?
The canonical SMILES for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate is CCCNC(=O)CCC(=O)O[C@@H](C)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate?
The InChIKey is NKVAZLFZKUPIAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-3-10-19-16(21)8-9-17(22)24-12(2)18(23)14-11-20-15-7-5-4-6-13(14)15/h4-7,11-12,20H,3,8-10H2,1-2H3,(H,19,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate?
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate has a molecular weight of 330.38 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate is sourced from PubChem (CID 95316821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).