1-[2-(2-carboxyethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid

C17H21NO5 — CID 13364520

IUPAC1-[2-(2-carboxyethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)C(CCC(=O)O)C(=O)N1c2ccccc2CC1C(=O)O
InChIInChI=1S/C17H21NO5/c1-10(2)12(7-8-15(19)20)16(21)18-13-6-4-3-5-11(13)9-14(18)17(22)23/h3-6,10,12,14H,7-9H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyDNDWBNPBTHBBHR-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.17
Rot. Bonds6

About 1-[2-(2-carboxyethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid

1-[2-(2-carboxyethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 13364520) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-[2-(2-carboxyethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-carboxyethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID13364520
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name1-[2-(2-carboxyethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCC(C)C(CCC(=O)O)C(=O)N1c2ccccc2CC1C(=O)O
InChIInChI=1S/C17H21NO5/c1-10(2)12(7-8-15(19)20)16(21)18-13-6-4-3-5-11(13)9-14(18)17(22)23/h3-6,10,12,14H,7-9H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyDNDWBNPBTHBBHR-UHFFFAOYSA-N
XLogP2.17
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-carboxyethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-(2-carboxyethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid (CID 13364520) is 1-[2-(2-carboxyethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-carboxyethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-carboxyethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid is CC(C)C(CCC(=O)O)C(=O)N1c2ccccc2CC1C(=O)O.
What is the InChIKey of 1-[2-(2-carboxyethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is DNDWBNPBTHBBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-10(2)12(7-8-15(19)20)16(21)18-13-6-4-3-5-11(13)9-14(18)17(22)23/h3-6,10,12,14H,7-9H2,1-2H3,(H,19,20)(H,22,23).
What are the key properties of 1-[2-(2-carboxyethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid?
1-[2-(2-carboxyethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-carboxyethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 13364520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).