1-prop-2-enoyl-2,3-dihydroindole-2-carboxylic acid

C12H11NO3 — CID 12764242

IUPAC1-prop-2-enoyl-2,3-dihydroindole-2-carboxylic acid
SMILESC=CC(=O)N1c2ccccc2CC1C(=O)O
InChIInChI=1S/C12H11NO3/c1-2-11(14)13-9-6-4-3-5-8(9)7-10(13)12(15)16/h2-6,10H,1,7H2,(H,15,16)
InChIKeyJGKDUIIURRJGAJ-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.21
Rot. Bonds2

About 1-prop-2-enoyl-2,3-dihydroindole-2-carboxylic acid

1-prop-2-enoyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 12764242) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 1-prop-2-enoyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-prop-2-enoyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID12764242
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name1-prop-2-enoyl-2,3-dihydroindole-2-carboxylic acid
SMILESC=CC(=O)N1c2ccccc2CC1C(=O)O
InChIInChI=1S/C12H11NO3/c1-2-11(14)13-9-6-4-3-5-8(9)7-10(13)12(15)16/h2-6,10H,1,7H2,(H,15,16)
InChIKeyJGKDUIIURRJGAJ-UHFFFAOYSA-N
XLogP1.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-prop-2-enoyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-prop-2-enoyl-2,3-dihydroindole-2-carboxylic acid (CID 12764242) is 1-prop-2-enoyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-prop-2-enoyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-prop-2-enoyl-2,3-dihydroindole-2-carboxylic acid is C=CC(=O)N1c2ccccc2CC1C(=O)O.
What is the InChIKey of 1-prop-2-enoyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is JGKDUIIURRJGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-11(14)13-9-6-4-3-5-8(9)7-10(13)12(15)16/h2-6,10H,1,7H2,(H,15,16).
What are the key properties of 1-prop-2-enoyl-2,3-dihydroindole-2-carboxylic acid?
1-prop-2-enoyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 12764242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).