(3S)-1-(3-methylbut-2-enoyl)-2,3-dihydroindole-3-carboxylic acid

C14H15NO3 — CID 124575403

IUPAC(3S)-1-(3-methylbut-2-enoyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCC(C)=CC(=O)N1C[C@@H](C(=O)O)c2ccccc21
InChIInChI=1S/C14H15NO3/c1-9(2)7-13(16)15-8-11(14(17)18)10-5-3-4-6-12(10)15/h3-7,11H,8H2,1-2H3,(H,17,18)/t11-/m1/s1
InChIKeyPLLMKZHYFUJFBC-LLVKDONJSA-N
MW245.28 g/mol
LogP2.17
Rot. Bonds2

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

(3S)-1-(3-methylbut-2-enoyl)-2,3-dihydroindole-3-carboxylic acid (PubChem CID 124575403) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (3S)-1-(3-methylbut-2-enoyl)-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3-methylbut-2-enoyl)-2,3-dihydroindole-3-carboxylic acid
PubChem CID124575403
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(3S)-1-(3-methylbut-2-enoyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCC(C)=CC(=O)N1C[C@@H](C(=O)O)c2ccccc21
InChIInChI=1S/C14H15NO3/c1-9(2)7-13(16)15-8-11(14(17)18)10-5-3-4-6-12(10)15/h3-7,11H,8H2,1-2H3,(H,17,18)/t11-/m1/s1
InChIKeyPLLMKZHYFUJFBC-LLVKDONJSA-N
XLogP2.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.17
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

1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid
CID 107986860
1-[(Z)-2-methylpent-2-enoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565007
1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564978
1-(2-phenylacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80563027
1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564111
1-(pyrrolidine-1-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565141
1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565144
1-(bicyclo[3.1.0]hexane-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564509
1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564888
1-octanoyl-2,3-dihydroindole-3-carboxylic acid
CID 80564889
1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564506
(3R)-1-(4-methoxybenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124609676

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methylbut-2-enoyl)-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of (3S)-1-(3-methylbut-2-enoyl)-2,3-dihydroindole-3-carboxylic acid (CID 124575403) is (3S)-1-(3-methylbut-2-enoyl)-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3-methylbut-2-enoyl)-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3-methylbut-2-enoyl)-2,3-dihydroindole-3-carboxylic acid is CC(C)=CC(=O)N1C[C@@H](C(=O)O)c2ccccc21.
What is the InChIKey of (3S)-1-(3-methylbut-2-enoyl)-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is PLLMKZHYFUJFBC-LLVKDONJSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9(2)7-13(16)15-8-11(14(17)18)10-5-3-4-6-12(10)15/h3-7,11H,8H2,1-2H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (3S)-1-(3-methylbut-2-enoyl)-2,3-dihydroindole-3-carboxylic acid?
(3S)-1-(3-methylbut-2-enoyl)-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-methylbut-2-enoyl)-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 124575403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).