[(1S)-1-phenylethyl] 5-acetyloxy-2-methyl-1H-indole-3-carboxylate

C20H19NO4 — CID 59999368

IUPAC[(1S)-1-phenylethyl] 5-acetyloxy-2-methyl-1H-indole-3-carboxylate
SMILESCC(=O)Oc1ccc2[nH]c(C)c(C(=O)O[C@@H](C)c3ccccc3)c2c1
InChIInChI=1S/C20H19NO4/c1-12-19(20(23)24-13(2)15-7-5-4-6-8-15)17-11-16(25-14(3)22)9-10-18(17)21-12/h4-11,13,21H,1-3H3/t13-/m0/s1
InChIKeyLTMFRHHBJIGYHW-ZDUSSCGKSA-N
MW337.38 g/mol
LogP4.32
Rot. Bonds4

About [(1S)-1-phenylethyl] 5-acetyloxy-2-methyl-1H-indole-3-carboxylate

[(1S)-1-phenylethyl] 5-acetyloxy-2-methyl-1H-indole-3-carboxylate (PubChem CID 59999368) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 5-acetyloxy-2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] 5-acetyloxy-2-methyl-1H-indole-3-carboxylate
PubChem CID59999368
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name[(1S)-1-phenylethyl] 5-acetyloxy-2-methyl-1H-indole-3-carboxylate
SMILESCC(=O)Oc1ccc2[nH]c(C)c(C(=O)O[C@@H](C)c3ccccc3)c2c1
InChIInChI=1S/C20H19NO4/c1-12-19(20(23)24-13(2)15-7-5-4-6-8-15)17-11-16(25-14(3)22)9-10-18(17)21-12/h4-11,13,21H,1-3H3/t13-/m0/s1
InChIKeyLTMFRHHBJIGYHW-ZDUSSCGKSA-N
XLogP4.32
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 5-acetyloxy-2-methyl-1H-indole-3-carboxylate?
The IUPAC name of [(1S)-1-phenylethyl] 5-acetyloxy-2-methyl-1H-indole-3-carboxylate (CID 59999368) is [(1S)-1-phenylethyl] 5-acetyloxy-2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for [(1S)-1-phenylethyl] 5-acetyloxy-2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for [(1S)-1-phenylethyl] 5-acetyloxy-2-methyl-1H-indole-3-carboxylate is CC(=O)Oc1ccc2[nH]c(C)c(C(=O)O[C@@H](C)c3ccccc3)c2c1.
What is the InChIKey of [(1S)-1-phenylethyl] 5-acetyloxy-2-methyl-1H-indole-3-carboxylate?
The InChIKey is LTMFRHHBJIGYHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19NO4/c1-12-19(20(23)24-13(2)15-7-5-4-6-8-15)17-11-16(25-14(3)22)9-10-18(17)21-12/h4-11,13,21H,1-3H3/t13-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 5-acetyloxy-2-methyl-1H-indole-3-carboxylate?
[(1S)-1-phenylethyl] 5-acetyloxy-2-methyl-1H-indole-3-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] 5-acetyloxy-2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 59999368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).