1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid

C15H17NO5 — CID 13105676

IUPAC1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCC(CCC(=O)O)C(=O)N1c2ccccc2CC1C(=O)O
InChIInChI=1S/C15H17NO5/c1-9(6-7-13(17)18)14(19)16-11-5-3-2-4-10(11)8-12(16)15(20)21/h2-5,9,12H,6-8H2,1H3,(H,17,18)(H,20,21)
InChIKeyUXBJYCMWEMXGER-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.53
Rot. Bonds5

About 1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid

1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 13105676) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID13105676
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCC(CCC(=O)O)C(=O)N1c2ccccc2CC1C(=O)O
InChIInChI=1S/C15H17NO5/c1-9(6-7-13(17)18)14(19)16-11-5-3-2-4-10(11)8-12(16)15(20)21/h2-5,9,12H,6-8H2,1H3,(H,17,18)(H,20,21)
InChIKeyUXBJYCMWEMXGER-UHFFFAOYSA-N
XLogP1.53
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105688
(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-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 18457697
(2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 135350886
1-(2-aminopentanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967654
(2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 65229510
(2S)-1-[(2R)-2-aminopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 103870802
(2S)-1-(2-ethylhexanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61143505
(2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 22822753
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771

Frequently Asked Questions

What is the IUPAC name of 1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid (CID 13105676) is 1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid is CC(CCC(=O)O)C(=O)N1c2ccccc2CC1C(=O)O.
What is the InChIKey of 1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is UXBJYCMWEMXGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-9(6-7-13(17)18)14(19)16-11-5-3-2-4-10(11)8-12(16)15(20)21/h2-5,9,12H,6-8H2,1H3,(H,17,18)(H,20,21).
What are the key properties of 1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid?
1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 13105676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).