2-(1-methylindol-3-yl)butanedioic acid

C13H13NO4 — CID 2946636

IUPAC2-(1-methylindol-3-yl)butanedioic acid
SMILESCn1cc(C(CC(=O)O)C(=O)O)c2ccccc21
InChIInChI=1S/C13H13NO4/c1-14-7-10(8-4-2-3-5-11(8)14)9(13(17)18)6-12(15)16/h2-5,7,9H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyZJEBCRUNWSUUJA-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.82
Rot. Bonds4

About 2-(1-methylindol-3-yl)butanedioic acid

2-(1-methylindol-3-yl)butanedioic acid (PubChem CID 2946636) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(1-methylindol-3-yl)butanedioic acid.

Molecular Properties

Compound Name2-(1-methylindol-3-yl)butanedioic acid
PubChem CID2946636
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-(1-methylindol-3-yl)butanedioic acid
SMILESCn1cc(C(CC(=O)O)C(=O)O)c2ccccc21
InChIInChI=1S/C13H13NO4/c1-14-7-10(8-4-2-3-5-11(8)14)9(13(17)18)6-12(15)16/h2-5,7,9H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyZJEBCRUNWSUUJA-UHFFFAOYSA-N
XLogP1.82
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylindol-3-yl)butanedioic acid?
The IUPAC name of 2-(1-methylindol-3-yl)butanedioic acid (CID 2946636) is 2-(1-methylindol-3-yl)butanedioic acid.
What is the SMILES notation for 2-(1-methylindol-3-yl)butanedioic acid?
The canonical SMILES for 2-(1-methylindol-3-yl)butanedioic acid is Cn1cc(C(CC(=O)O)C(=O)O)c2ccccc21.
What is the InChIKey of 2-(1-methylindol-3-yl)butanedioic acid?
The InChIKey is ZJEBCRUNWSUUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-14-7-10(8-4-2-3-5-11(8)14)9(13(17)18)6-12(15)16/h2-5,7,9H,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(1-methylindol-3-yl)butanedioic acid?
2-(1-methylindol-3-yl)butanedioic acid has a molecular weight of 247.25 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylindol-3-yl)butanedioic acid is sourced from PubChem (CID 2946636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).