5-methoxy-1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid

C14H15NO4 — CID 12764254

IUPAC5-methoxy-1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESC=C(C)C(=O)N1c2ccc(OC)cc2CC1C(=O)O
InChIInChI=1S/C14H15NO4/c1-8(2)13(16)15-11-5-4-10(19-3)6-9(11)7-12(15)14(17)18/h4-6,12H,1,7H2,2-3H3,(H,17,18)
InChIKeySZNDXYWHBVPHMR-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.61
Rot. Bonds3

About 5-methoxy-1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid

5-methoxy-1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 12764254) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-methoxy-1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID12764254
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name5-methoxy-1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESC=C(C)C(=O)N1c2ccc(OC)cc2CC1C(=O)O
InChIInChI=1S/C14H15NO4/c1-8(2)13(16)15-11-5-4-10(19-3)6-9(11)7-12(15)14(17)18/h4-6,12H,1,7H2,2-3H3,(H,17,18)
InChIKeySZNDXYWHBVPHMR-UHFFFAOYSA-N
XLogP1.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 5-methoxy-1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid (CID 12764254) is 5-methoxy-1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 5-methoxy-1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 5-methoxy-1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid is C=C(C)C(=O)N1c2ccc(OC)cc2CC1C(=O)O.
What is the InChIKey of 5-methoxy-1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is SZNDXYWHBVPHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-8(2)13(16)15-11-5-4-10(19-3)6-9(11)7-12(15)14(17)18/h4-6,12H,1,7H2,2-3H3,(H,17,18).
What are the key properties of 5-methoxy-1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid?
5-methoxy-1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 12764254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).