(E)-3-cyclobutyl-3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enoic acid

C15H15NO3 — CID 82299852

IUPAC(E)-3-cyclobutyl-3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C(/c1ccc2c(c1)CC(=O)N2)C1CCC1
InChIInChI=1S/C15H15NO3/c17-14-7-11-6-10(4-5-13(11)16-14)12(8-15(18)19)9-2-1-3-9/h4-6,8-9H,1-3,7H2,(H,16,17)(H,18,19)/b12-8+
InChIKeyIINOGBZFWDEAQH-XYOKQWHBSA-N
MW257.29 g/mol
LogP2.45
Rot. Bonds3

About (E)-3-cyclobutyl-3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enoic acid

(E)-3-cyclobutyl-3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enoic acid (PubChem CID 82299852) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is (E)-3-cyclobutyl-3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-cyclobutyl-3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enoic acid
PubChem CID82299852
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name(E)-3-cyclobutyl-3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C(/c1ccc2c(c1)CC(=O)N2)C1CCC1
InChIInChI=1S/C15H15NO3/c17-14-7-11-6-10(4-5-13(11)16-14)12(8-15(18)19)9-2-1-3-9/h4-6,8-9H,1-3,7H2,(H,16,17)(H,18,19)/b12-8+
InChIKeyIINOGBZFWDEAQH-XYOKQWHBSA-N
XLogP2.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(cyclopentanecarbonyl)-1,3-dihydroindol-2-one
CID 43160619
5-(cyclooctanecarbonyl)-1,3-dihydroindol-2-one
CID 65018582
cis-(1R,2S)-2-(2-oxo-1,3-dihydroindole-5-carbonyl)cyclobutane-1-carboxylic acid
CID 22827913
(2S)-1-(2-oxo-1,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 96669399
5-(oxolane-2-carbonyl)-1,3-dihydroindol-2-one
CID 43160614
2-[1-(2-oxo-1,3-dihydroindole-5-carbonyl)pyrrolidin-2-yl]acetic acid
CID 102710678
N-cyclopentyl-N-(2-hydroxyethyl)-2-oxo-1,3-dihydroindole-5-carboxamide
CID 102712103
5-(oxirane-2-carbonyl)-1,3-dihydroindol-2-one
CID 116826431
5-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-1,3-dihydroindol-2-one
CID 110800434
5-(2,2,2-trifluoroacetyl)-1,3-dihydroindol-2-one
CID 80503823
2-oxo-1,3-dihydroindole-5-carbonyl cyanide
CID 116918958
5-(2,2-dimethylpropanoyl)-1,3-dihydroindol-2-one
CID 43160600

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclobutyl-3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-cyclobutyl-3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enoic acid (CID 82299852) is (E)-3-cyclobutyl-3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-cyclobutyl-3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-cyclobutyl-3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enoic acid is O=C(O)/C=C(/c1ccc2c(c1)CC(=O)N2)C1CCC1.
What is the InChIKey of (E)-3-cyclobutyl-3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enoic acid?
The InChIKey is IINOGBZFWDEAQH-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H15NO3/c17-14-7-11-6-10(4-5-13(11)16-14)12(8-15(18)19)9-2-1-3-9/h4-6,8-9H,1-3,7H2,(H,16,17)(H,18,19)/b12-8+.
What are the key properties of (E)-3-cyclobutyl-3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enoic acid?
(E)-3-cyclobutyl-3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enoic acid has a molecular weight of 257.29 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclobutyl-3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 82299852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).