ethyl (2S)-1-[(4R)-4-amino-5-oxo-6-phenylhexanoyl]-2,3-dihydroindole-2-carboxylate

C23H26N2O4 — CID 86740643

IUPACethyl (2S)-1-[(4R)-4-amino-5-oxo-6-phenylhexanoyl]-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)CC[C@@H](N)C(=O)Cc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-2-29-23(28)20-15-17-10-6-7-11-19(17)25(20)22(27)13-12-18(24)21(26)14-16-8-4-3-5-9-16/h3-11,18,20H,2,12-15,24H2,1H3/t18-,20+/m1/s1
InChIKeyVPXQWNRGBSSPSJ-QUCCMNQESA-N
MW394.47 g/mol
LogP2.43
Rot. Bonds8

About ethyl (2S)-1-[(4R)-4-amino-5-oxo-6-phenylhexanoyl]-2,3-dihydroindole-2-carboxylate

ethyl (2S)-1-[(4R)-4-amino-5-oxo-6-phenylhexanoyl]-2,3-dihydroindole-2-carboxylate (PubChem CID 86740643) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is ethyl (2S)-1-[(4R)-4-amino-5-oxo-6-phenylhexanoyl]-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(4R)-4-amino-5-oxo-6-phenylhexanoyl]-2,3-dihydroindole-2-carboxylate
PubChem CID86740643
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Nameethyl (2S)-1-[(4R)-4-amino-5-oxo-6-phenylhexanoyl]-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)CC[C@@H](N)C(=O)Cc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-2-29-23(28)20-15-17-10-6-7-11-19(17)25(20)22(27)13-12-18(24)21(26)14-16-8-4-3-5-9-16/h3-11,18,20H,2,12-15,24H2,1H3/t18-,20+/m1/s1
InChIKeyVPXQWNRGBSSPSJ-QUCCMNQESA-N
XLogP2.43
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-1-[(4R)-4-ethoxycarbonyl-10-phenyldecanoyl]-2,3-dihydroindole-2-carboxylate
CID 70507548
ethyl 1-(2-phenylmethoxypropanoyl)-2,3-dihydroindole-2-carboxylate
CID 77462167
ethyl (2S)-1-(2-oxo-2-phenylacetyl)-2,3-dihydroindole-2-carboxylate
CID 11727048
(2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105695
(2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 22822753
1-(2-aminopentanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967654
(2S)-1-[(2R)-2-aminopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 103870802
ethyl 1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 57054254
ethyl (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 57272025
1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661
methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate
CID 86585807
(2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 28779680

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(4R)-4-amino-5-oxo-6-phenylhexanoyl]-2,3-dihydroindole-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(4R)-4-amino-5-oxo-6-phenylhexanoyl]-2,3-dihydroindole-2-carboxylate (CID 86740643) is ethyl (2S)-1-[(4R)-4-amino-5-oxo-6-phenylhexanoyl]-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(4R)-4-amino-5-oxo-6-phenylhexanoyl]-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(4R)-4-amino-5-oxo-6-phenylhexanoyl]-2,3-dihydroindole-2-carboxylate is CCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)CC[C@@H](N)C(=O)Cc1ccccc1.
What is the InChIKey of ethyl (2S)-1-[(4R)-4-amino-5-oxo-6-phenylhexanoyl]-2,3-dihydroindole-2-carboxylate?
The InChIKey is VPXQWNRGBSSPSJ-QUCCMNQESA-N. The full InChI is InChI=1S/C23H26N2O4/c1-2-29-23(28)20-15-17-10-6-7-11-19(17)25(20)22(27)13-12-18(24)21(26)14-16-8-4-3-5-9-16/h3-11,18,20H,2,12-15,24H2,1H3/t18-,20+/m1/s1.
What are the key properties of ethyl (2S)-1-[(4R)-4-amino-5-oxo-6-phenylhexanoyl]-2,3-dihydroindole-2-carboxylate?
ethyl (2S)-1-[(4R)-4-amino-5-oxo-6-phenylhexanoyl]-2,3-dihydroindole-2-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(4R)-4-amino-5-oxo-6-phenylhexanoyl]-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 86740643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).