ethyl (2S)-2-[(3S)-3-anilino-2-oxo-1-propan-2-ylindol-3-yl]-2-hydroxyacetate

C21H24N2O4 — CID 138965981

IUPACethyl (2S)-2-[(3S)-3-anilino-2-oxo-1-propan-2-ylindol-3-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)[C@]1(Nc2ccccc2)C(=O)N(C(C)C)c2ccccc21
InChIInChI=1S/C21H24N2O4/c1-4-27-19(25)18(24)21(22-15-10-6-5-7-11-15)16-12-8-9-13-17(16)23(14(2)3)20(21)26/h5-14,18,22,24H,4H2,1-3H3/t18-,21+/m1/s1
InChIKeyRULPDNKYCMARLB-NQIIRXRSSA-N
MW368.43 g/mol
LogP2.67
Rot. Bonds6

About ethyl (2S)-2-[(3S)-3-anilino-2-oxo-1-propan-2-ylindol-3-yl]-2-hydroxyacetate

ethyl (2S)-2-[(3S)-3-anilino-2-oxo-1-propan-2-ylindol-3-yl]-2-hydroxyacetate (PubChem CID 138965981) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl (2S)-2-[(3S)-3-anilino-2-oxo-1-propan-2-ylindol-3-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3S)-3-anilino-2-oxo-1-propan-2-ylindol-3-yl]-2-hydroxyacetate
PubChem CID138965981
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameethyl (2S)-2-[(3S)-3-anilino-2-oxo-1-propan-2-ylindol-3-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)[C@]1(Nc2ccccc2)C(=O)N(C(C)C)c2ccccc21
InChIInChI=1S/C21H24N2O4/c1-4-27-19(25)18(24)21(22-15-10-6-5-7-11-15)16-12-8-9-13-17(16)23(14(2)3)20(21)26/h5-14,18,22,24H,4H2,1-3H3/t18-,21+/m1/s1
InChIKeyRULPDNKYCMARLB-NQIIRXRSSA-N
XLogP2.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3S)-3-anilino-2-oxo-1-propan-2-ylindol-3-yl]-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-[(3S)-3-anilino-2-oxo-1-propan-2-ylindol-3-yl]-2-hydroxyacetate (CID 138965981) is ethyl (2S)-2-[(3S)-3-anilino-2-oxo-1-propan-2-ylindol-3-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl (2S)-2-[(3S)-3-anilino-2-oxo-1-propan-2-ylindol-3-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-[(3S)-3-anilino-2-oxo-1-propan-2-ylindol-3-yl]-2-hydroxyacetate is CCOC(=O)[C@@H](O)[C@]1(Nc2ccccc2)C(=O)N(C(C)C)c2ccccc21.
What is the InChIKey of ethyl (2S)-2-[(3S)-3-anilino-2-oxo-1-propan-2-ylindol-3-yl]-2-hydroxyacetate?
The InChIKey is RULPDNKYCMARLB-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-27-19(25)18(24)21(22-15-10-6-5-7-11-15)16-12-8-9-13-17(16)23(14(2)3)20(21)26/h5-14,18,22,24H,4H2,1-3H3/t18-,21+/m1/s1.
What are the key properties of ethyl (2S)-2-[(3S)-3-anilino-2-oxo-1-propan-2-ylindol-3-yl]-2-hydroxyacetate?
ethyl (2S)-2-[(3S)-3-anilino-2-oxo-1-propan-2-ylindol-3-yl]-2-hydroxyacetate has a molecular weight of 368.43 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3S)-3-anilino-2-oxo-1-propan-2-ylindol-3-yl]-2-hydroxyacetate is sourced from PubChem (CID 138965981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).