1-O-[(S)-acetamido(1H-indol-2-yl)methyl] 3-O-ethyl (2S)-2-ethylpropanedioate

C18H22N2O5 — CID 86328534

IUPAC1-O-[(S)-acetamido(1H-indol-2-yl)methyl] 3-O-ethyl (2S)-2-ethylpropanedioate
SMILESCCOC(=O)[C@H](CC)C(=O)OC(NC(C)=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H22N2O5/c1-4-13(17(22)24-5-2)18(23)25-16(19-11(3)21)15-10-12-8-6-7-9-14(12)20-15/h6-10,13,16,20H,4-5H2,1-3H3,(H,19,21)/t13-,16?/m0/s1
InChIKeyZBXTVCLATWMAHY-KNVGNIICSA-N
MW346.38 g/mol
LogP2.44
Rot. Bonds7

About 1-O-[(S)-acetamido(1H-indol-2-yl)methyl] 3-O-ethyl (2S)-2-ethylpropanedioate

1-O-[(S)-acetamido(1H-indol-2-yl)methyl] 3-O-ethyl (2S)-2-ethylpropanedioate (PubChem CID 86328534) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-O-[(S)-acetamido(1H-indol-2-yl)methyl] 3-O-ethyl (2S)-2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-[(S)-acetamido(1H-indol-2-yl)methyl] 3-O-ethyl (2S)-2-ethylpropanedioate
PubChem CID86328534
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name1-O-[(S)-acetamido(1H-indol-2-yl)methyl] 3-O-ethyl (2S)-2-ethylpropanedioate
SMILESCCOC(=O)[C@H](CC)C(=O)OC(NC(C)=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H22N2O5/c1-4-13(17(22)24-5-2)18(23)25-16(19-11(3)21)15-10-12-8-6-7-9-14(12)20-15/h6-10,13,16,20H,4-5H2,1-3H3,(H,19,21)/t13-,16?/m0/s1
InChIKeyZBXTVCLATWMAHY-KNVGNIICSA-N
XLogP2.44
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-(1H-indol-2-yl)butanoate
CID 98010811
2-acetamido-3-(1H-indol-2-yl)butanoic acid
CID 13400352
2-(1H-indol-2-yl)-3-methylpentanoic acid
CID 146350341
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate
CID 102574001
(3S)-3-(1H-indol-2-yl)butanoic acid
CID 96762182
1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate
CID 174363846
1H-indol-2-yl N-(2-acetamidoethyl)carbamate
CID 91346981
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid)
CID 162247265
ethyl N-[1-(1H-indol-2-yl)-4-methyl-3-oxopent-4-en-2-yl]carbamate
CID 89434536
dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173
2-chloro-2-(1H-indol-2-yl)acetamide
CID 173051897

Frequently Asked Questions

What is the IUPAC name of 1-O-[(S)-acetamido(1H-indol-2-yl)methyl] 3-O-ethyl (2S)-2-ethylpropanedioate?
The IUPAC name of 1-O-[(S)-acetamido(1H-indol-2-yl)methyl] 3-O-ethyl (2S)-2-ethylpropanedioate (CID 86328534) is 1-O-[(S)-acetamido(1H-indol-2-yl)methyl] 3-O-ethyl (2S)-2-ethylpropanedioate.
What is the SMILES notation for 1-O-[(S)-acetamido(1H-indol-2-yl)methyl] 3-O-ethyl (2S)-2-ethylpropanedioate?
The canonical SMILES for 1-O-[(S)-acetamido(1H-indol-2-yl)methyl] 3-O-ethyl (2S)-2-ethylpropanedioate is CCOC(=O)[C@H](CC)C(=O)OC(NC(C)=O)c1cc2ccccc2[nH]1.
What is the InChIKey of 1-O-[(S)-acetamido(1H-indol-2-yl)methyl] 3-O-ethyl (2S)-2-ethylpropanedioate?
The InChIKey is ZBXTVCLATWMAHY-KNVGNIICSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-4-13(17(22)24-5-2)18(23)25-16(19-11(3)21)15-10-12-8-6-7-9-14(12)20-15/h6-10,13,16,20H,4-5H2,1-3H3,(H,19,21)/t13-,16?/m0/s1.
What are the key properties of 1-O-[(S)-acetamido(1H-indol-2-yl)methyl] 3-O-ethyl (2S)-2-ethylpropanedioate?
1-O-[(S)-acetamido(1H-indol-2-yl)methyl] 3-O-ethyl (2S)-2-ethylpropanedioate has a molecular weight of 346.38 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(S)-acetamido(1H-indol-2-yl)methyl] 3-O-ethyl (2S)-2-ethylpropanedioate is sourced from PubChem (CID 86328534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).