1-[(Z)-2-methylpent-2-enoyl]-2,3-dihydroindole-3-carboxylic acid

C15H17NO3 — CID 80565007

IUPAC1-[(Z)-2-methylpent-2-enoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCC/C=C(/C)C(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C15H17NO3/c1-3-6-10(2)14(17)16-9-12(15(18)19)11-7-4-5-8-13(11)16/h4-8,12H,3,9H2,1-2H3,(H,18,19)/b10-6-
InChIKeyMYBAFERGHVOKKL-POHAHGRESA-N
MW259.31 g/mol
LogP2.56
Rot. Bonds3

About 1-[(Z)-2-methylpent-2-enoyl]-2,3-dihydroindole-3-carboxylic acid

1-[(Z)-2-methylpent-2-enoyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 80565007) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[(Z)-2-methylpent-2-enoyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-2-methylpent-2-enoyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID80565007
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name1-[(Z)-2-methylpent-2-enoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCC/C=C(/C)C(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C15H17NO3/c1-3-6-10(2)14(17)16-9-12(15(18)19)11-7-4-5-8-13(11)16/h4-8,12H,3,9H2,1-2H3,(H,18,19)/b10-6-
InChIKeyMYBAFERGHVOKKL-POHAHGRESA-N
XLogP2.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.56
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

4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 24711551
(3S)-1-(3-methylbut-2-enoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124575403
1-octanoyl-2,3-dihydroindole-3-carboxylic acid
CID 80564889
1-(2-phenylacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80563027
1-[cyclopropyl(ethyl)carbamoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565487
1-[2-(aminomethyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80564963
1-(3-ethoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564008
1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565144
1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564978
1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid
CID 107986860
1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564888
1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80566149

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-methylpent-2-enoyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[(Z)-2-methylpent-2-enoyl]-2,3-dihydroindole-3-carboxylic acid (CID 80565007) is 1-[(Z)-2-methylpent-2-enoyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[(Z)-2-methylpent-2-enoyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[(Z)-2-methylpent-2-enoyl]-2,3-dihydroindole-3-carboxylic acid is CC/C=C(/C)C(=O)N1CC(C(=O)O)c2ccccc21.
What is the InChIKey of 1-[(Z)-2-methylpent-2-enoyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is MYBAFERGHVOKKL-POHAHGRESA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-6-10(2)14(17)16-9-12(15(18)19)11-7-4-5-8-13(11)16/h4-8,12H,3,9H2,1-2H3,(H,18,19)/b10-6-.
What are the key properties of 1-[(Z)-2-methylpent-2-enoyl]-2,3-dihydroindole-3-carboxylic acid?
1-[(Z)-2-methylpent-2-enoyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-methylpent-2-enoyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 80565007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).