methyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxylate

C18H18N2O4 — CID 54589585

IUPACmethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxylate
SMILESCOC(=O)[C@@]1(N[C@@H](CO)c2ccccc2)C(=O)Nc2ccccc21
InChIInChI=1S/C18H18N2O4/c1-24-17(23)18(13-9-5-6-10-14(13)19-16(18)22)20-15(11-21)12-7-3-2-4-8-12/h2-10,15,20-21H,11H2,1H3,(H,19,22)/t15-,18-/m0/s1
InChIKeyJOCWOLBXIVGQIB-YJBOKZPZSA-N
MW326.35 g/mol
LogP1.33
Rot. Bonds5

About methyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxylate

methyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxylate (PubChem CID 54589585) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxylate
PubChem CID54589585
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namemethyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxylate
SMILESCOC(=O)[C@@]1(N[C@@H](CO)c2ccccc2)C(=O)Nc2ccccc21
InChIInChI=1S/C18H18N2O4/c1-24-17(23)18(13-9-5-6-10-14(13)19-16(18)22)20-15(11-21)12-7-3-2-4-8-12/h2-10,15,20-21H,11H2,1H3,(H,19,22)/t15-,18-/m0/s1
InChIKeyJOCWOLBXIVGQIB-YJBOKZPZSA-N
XLogP1.33
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxylate?
The IUPAC name of methyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxylate (CID 54589585) is methyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxylate?
The canonical SMILES for methyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxylate is COC(=O)[C@@]1(N[C@@H](CO)c2ccccc2)C(=O)Nc2ccccc21.
What is the InChIKey of methyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxylate?
The InChIKey is JOCWOLBXIVGQIB-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-24-17(23)18(13-9-5-6-10-14(13)19-16(18)22)20-15(11-21)12-7-3-2-4-8-12/h2-10,15,20-21H,11H2,1H3,(H,19,22)/t15-,18-/m0/s1.
What are the key properties of methyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxylate?
methyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxylate has a molecular weight of 326.35 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxylate is sourced from PubChem (CID 54589585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).