(2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid

C19H25NO5 — CID 22822753

IUPAC(2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCCOC(=O)CC[C@@H](C(=O)N1c2ccccc2C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C19H25NO5/c1-4-25-17(21)10-9-14(12(2)3)18(22)20-15-8-6-5-7-13(15)11-16(20)19(23)24/h5-8,12,14,16H,4,9-11H2,1-3H3,(H,23,24)/t14-,16+/m1/s1
InChIKeyFUBVWSNFQMTDOH-ZBFHGGJFSA-N
MW347.41 g/mol
LogP2.64
Rot. Bonds7

About (2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid

(2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 22822753) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID22822753
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCCOC(=O)CC[C@@H](C(=O)N1c2ccccc2C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C19H25NO5/c1-4-25-17(21)10-9-14(12(2)3)18(22)20-15-8-6-5-7-13(15)11-16(20)19(23)24/h5-8,12,14,16H,4,9-11H2,1-3H3,(H,23,24)/t14-,16+/m1/s1
InChIKeyFUBVWSNFQMTDOH-ZBFHGGJFSA-N
XLogP2.64
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105695
(2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 65229510
1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 13105676
(2S)-1-(2-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61160187
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 78967658
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-(2-phenylmethoxypropanoyl)-2,3-dihydroindole-2-carboxylate
CID 77462167
1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 18457697
(2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 28779680
1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661
(2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105688

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid (CID 22822753) is (2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid is CCOC(=O)CC[C@@H](C(=O)N1c2ccccc2C[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is FUBVWSNFQMTDOH-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H25NO5/c1-4-25-17(21)10-9-14(12(2)3)18(22)20-15-8-6-5-7-13(15)11-16(20)19(23)24/h5-8,12,14,16H,4,9-11H2,1-3H3,(H,23,24)/t14-,16+/m1/s1.
What are the key properties of (2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 22822753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).