(2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid

C17H21NO5 — CID 13105695

IUPAC(2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCCOC(=O)CC[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C17H21NO5/c1-3-23-15(19)9-8-11(2)16(20)18-13-7-5-4-6-12(13)10-14(18)17(21)22/h4-7,11,14H,3,8-10H2,1-2H3,(H,21,22)/t11-,14+/m1/s1
InChIKeyIZRLCLWHRVBIKP-RISCZKNCSA-N
MW319.36 g/mol
LogP2.01
Rot. Bonds6

About (2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid

(2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 13105695) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID13105695
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCCOC(=O)CC[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C17H21NO5/c1-3-23-15(19)9-8-11(2)16(20)18-13-7-5-4-6-12(13)10-14(18)17(21)22/h4-7,11,14H,3,8-10H2,1-2H3,(H,21,22)/t11-,14+/m1/s1
InChIKeyIZRLCLWHRVBIKP-RISCZKNCSA-N
XLogP2.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 22822753
1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 13105676
(2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105688
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 78967658
(2S)-1-(2-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61160187
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 (2S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 57272025
ethyl 1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylate
CID 57054254
1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 18457697
(2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 65229510
(2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 28779680

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid (CID 13105695) is (2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid is CCOC(=O)CC[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is IZRLCLWHRVBIKP-RISCZKNCSA-N. The full InChI is InChI=1S/C17H21NO5/c1-3-23-15(19)9-8-11(2)16(20)18-13-7-5-4-6-12(13)10-14(18)17(21)22/h4-7,11,14H,3,8-10H2,1-2H3,(H,21,22)/t11-,14+/m1/s1.
What are the key properties of (2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.01, 6 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-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 13105695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).