3-[(1-acetyl-2,3-dihydroindol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C19H20N2O4 — CID 42930497

IUPAC3-[(1-acetyl-2,3-dihydroindol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)N1CCc2cc(NC(=O)C3C4C=CC(C4)C3C(=O)O)ccc21
InChIInChI=1S/C19H20N2O4/c1-10(22)21-7-6-11-9-14(4-5-15(11)21)20-18(23)16-12-2-3-13(8-12)17(16)19(24)25/h2-5,9,12-13,16-17H,6-8H2,1H3,(H,20,23)(H,24,25)
InChIKeySEEBZUMEDHKCLD-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.06
Rot. Bonds3

About 3-[(1-acetyl-2,3-dihydroindol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(1-acetyl-2,3-dihydroindol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 42930497) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[(1-acetyl-2,3-dihydroindol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1-acetyl-2,3-dihydroindol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID42930497
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name3-[(1-acetyl-2,3-dihydroindol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)N1CCc2cc(NC(=O)C3C4C=CC(C4)C3C(=O)O)ccc21
InChIInChI=1S/C19H20N2O4/c1-10(22)21-7-6-11-9-14(4-5-15(11)21)20-18(23)16-12-2-3-13(8-12)17(16)19(24)25/h2-5,9,12-13,16-17H,6-8H2,1H3,(H,20,23)(H,24,25)
InChIKeySEEBZUMEDHKCLD-UHFFFAOYSA-N
XLogP2.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetyl-2,3-dihydroindol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(1-acetyl-2,3-dihydroindol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 42930497) is 3-[(1-acetyl-2,3-dihydroindol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(1-acetyl-2,3-dihydroindol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(1-acetyl-2,3-dihydroindol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(=O)N1CCc2cc(NC(=O)C3C4C=CC(C4)C3C(=O)O)ccc21.
What is the InChIKey of 3-[(1-acetyl-2,3-dihydroindol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SEEBZUMEDHKCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-10(22)21-7-6-11-9-14(4-5-15(11)21)20-18(23)16-12-2-3-13(8-12)17(16)19(24)25/h2-5,9,12-13,16-17H,6-8H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 3-[(1-acetyl-2,3-dihydroindol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(1-acetyl-2,3-dihydroindol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetyl-2,3-dihydroindol-5-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 42930497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).