5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2-methyl-5-oxopentanoic acid

C17H21NO5 — CID 13105672

IUPAC5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2-methyl-5-oxopentanoic acid
SMILESCCOC(=O)C1Cc2ccccc2N1C(=O)CCC(C)C(=O)O
InChIInChI=1S/C17H21NO5/c1-3-23-17(22)14-10-12-6-4-5-7-13(12)18(14)15(19)9-8-11(2)16(20)21/h4-7,11,14H,3,8-10H2,1-2H3,(H,20,21)
InChIKeyHSWKRUJJVQSUAB-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.01
Rot. Bonds6

About 5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2-methyl-5-oxopentanoic acid

5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2-methyl-5-oxopentanoic acid (PubChem CID 13105672) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2-methyl-5-oxopentanoic acid
PubChem CID13105672
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2-methyl-5-oxopentanoic acid
SMILESCCOC(=O)C1Cc2ccccc2N1C(=O)CCC(C)C(=O)O
InChIInChI=1S/C17H21NO5/c1-3-23-17(22)14-10-12-6-4-5-7-13(12)18(14)15(19)9-8-11(2)16(20)21/h4-7,11,14H,3,8-10H2,1-2H3,(H,20,21)
InChIKeyHSWKRUJJVQSUAB-UHFFFAOYSA-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

Analyze 5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2-methyl-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-Mercapto-2-methylpropanoyl)-2-indolinecarboxylic acid
CID 494324
(2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid
CID 6932062
Wy 44221
CID 132919
1-(2-Mercapto-propionyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 10198885
(2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764234
1-(3-Mercaptopropanoyl)-indoline-2-carboxylic acid
CID 12764244
1-(3-Acetylsulfanyl-2-methyl-propionyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 12764248
1-(4-Benzoylamino-4-carboxy-butyryl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13605547
(2S)-1-(3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 18603376
(2S)-1-[(2R)-2-methyl-3-sulfanylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 22818650
1-(4-Carboxy-2-methyl-pentanoyl)-5-methyl-2,3-dihydro-1H-indole-2-carboxylic acid
CID 44459098
1-(4-Carboxy-2-methyl-pentanoyl)-5-chloro-2,3-dihydro-1H-indole-2-carboxylic acid
CID 44459172

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2-methyl-5-oxopentanoic acid (CID 13105672) is 5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2-methyl-5-oxopentanoic acid is CCOC(=O)C1Cc2ccccc2N1C(=O)CCC(C)C(=O)O.
What is the InChIKey of 5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2-methyl-5-oxopentanoic acid?
The InChIKey is HSWKRUJJVQSUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-3-23-17(22)14-10-12-6-4-5-7-13(12)18(14)15(19)9-8-11(2)16(20)21/h4-7,11,14H,3,8-10H2,1-2H3,(H,20,21).
What are the key properties of 5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2-methyl-5-oxopentanoic acid?
5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2-methyl-5-oxopentanoic 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 5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2-methyl-5-oxopentanoic acid is sourced from PubChem (CID 13105672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).