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

C13H13NO3 — CID 12764223

IUPAC1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESC=C(C)C(=O)N1c2ccccc2CC1C(=O)O
InChIInChI=1S/C13H13NO3/c1-8(2)12(15)14-10-6-4-3-5-9(10)7-11(14)13(16)17/h3-6,11H,1,7H2,2H3,(H,16,17)
InChIKeyZSRCASDLTPZUAJ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.61
Rot. Bonds2

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

1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 12764223) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID12764223
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESC=C(C)C(=O)N1c2ccccc2CC1C(=O)O
InChIInChI=1S/C13H13NO3/c1-8(2)12(15)14-10-6-4-3-5-9(10)7-11(14)13(16)17/h3-6,11H,1,7H2,2H3,(H,16,17)
InChIKeyZSRCASDLTPZUAJ-UHFFFAOYSA-N
XLogP1.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.61
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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Related Compounds

(2S)-1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid
CID 12764226
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
(2S)-1-(2-methylprop-2-enylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 104940149
(2S)-1-(2-methylcyclopropanecarbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 61143649
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 78967658
1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 18457697
(2S)-1-(2-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61160187
(2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 70127349
(2R)-1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 67873825
1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661
(2S)-1-(3-amino-2,2,3-trimethylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 65270017
(2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 65229510

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid (CID 12764223) is 1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid is C=C(C)C(=O)N1c2ccccc2CC1C(=O)O.
What is the InChIKey of 1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is ZSRCASDLTPZUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8(2)12(15)14-10-6-4-3-5-9(10)7-11(14)13(16)17/h3-6,11H,1,7H2,2H3,(H,16,17).
What are the key properties of 1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid?
1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 12764223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).