2-[(1-methylindol-2-yl)methylidene]propanedioic acid

C13H11NO4 — CID 170895345

IUPAC2-[(1-methylindol-2-yl)methylidene]propanedioic acid
SMILESCn1c(C=C(C(=O)O)C(=O)O)cc2ccccc21
InChIInChI=1S/C13H11NO4/c1-14-9(7-10(12(15)16)13(17)18)6-8-4-2-3-5-11(8)14/h2-7H,1H3,(H,15,16)(H,17,18)
InChIKeyBPSWZCRFZYYMRN-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.73
Rot. Bonds3

About 2-[(1-methylindol-2-yl)methylidene]propanedioic acid

2-[(1-methylindol-2-yl)methylidene]propanedioic acid (PubChem CID 170895345) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 2-[(1-methylindol-2-yl)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(1-methylindol-2-yl)methylidene]propanedioic acid
PubChem CID170895345
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name2-[(1-methylindol-2-yl)methylidene]propanedioic acid
SMILESCn1c(C=C(C(=O)O)C(=O)O)cc2ccccc21
InChIInChI=1S/C13H11NO4/c1-14-9(7-10(12(15)16)13(17)18)6-8-4-2-3-5-11(8)14/h2-7H,1H3,(H,15,16)(H,17,18)
InChIKeyBPSWZCRFZYYMRN-UHFFFAOYSA-N
XLogP1.73
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylindol-2-yl)methylidene]propanedioic acid?
The IUPAC name of 2-[(1-methylindol-2-yl)methylidene]propanedioic acid (CID 170895345) is 2-[(1-methylindol-2-yl)methylidene]propanedioic acid.
What is the SMILES notation for 2-[(1-methylindol-2-yl)methylidene]propanedioic acid?
The canonical SMILES for 2-[(1-methylindol-2-yl)methylidene]propanedioic acid is Cn1c(C=C(C(=O)O)C(=O)O)cc2ccccc21.
What is the InChIKey of 2-[(1-methylindol-2-yl)methylidene]propanedioic acid?
The InChIKey is BPSWZCRFZYYMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-14-9(7-10(12(15)16)13(17)18)6-8-4-2-3-5-11(8)14/h2-7H,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(1-methylindol-2-yl)methylidene]propanedioic acid?
2-[(1-methylindol-2-yl)methylidene]propanedioic acid has a molecular weight of 245.23 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylindol-2-yl)methylidene]propanedioic acid is sourced from PubChem (CID 170895345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).