1-[4-(3-acetylphenoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C21H27NO5 — CID 119169213

IUPAC1-[4-(3-acetylphenoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(=O)c1cccc(OCCCC(=O)N2C(C(=O)O)CC3CCCCC32)c1
InChIInChI=1S/C21H27NO5/c1-14(23)15-7-4-8-17(12-15)27-11-5-10-20(24)22-18-9-3-2-6-16(18)13-19(22)21(25)26/h4,7-8,12,16,18-19H,2-3,5-6,9-11,13H2,1H3,(H,25,26)
InChIKeyYHGVYNFQLRGFSS-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.29
Rot. Bonds7

About 1-[4-(3-acetylphenoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[4-(3-acetylphenoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119169213) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-[4-(3-acetylphenoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-acetylphenoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119169213
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name1-[4-(3-acetylphenoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(=O)c1cccc(OCCCC(=O)N2C(C(=O)O)CC3CCCCC32)c1
InChIInChI=1S/C21H27NO5/c1-14(23)15-7-4-8-17(12-15)27-11-5-10-20(24)22-18-9-3-2-6-16(18)13-19(22)21(25)26/h4,7-8,12,16,18-19H,2-3,5-6,9-11,13H2,1H3,(H,25,26)
InChIKeyYHGVYNFQLRGFSS-UHFFFAOYSA-N
XLogP3.29
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3aS,7aR)-1-[3-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132884
1-[4-(3-acetylphenoxy)butanoyl]piperidine-4-carboxylic acid
CID 119166436
1-(4-ethoxybutanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 78980275
(2S,3aR,7aR)-1-[3-(2-amino-2-oxoethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152693
(2S,3aR,7aR)-1-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125143929
4-(3-acetylphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119492322
1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 120513103
(2R)-1-[2-(3-acetylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 119370741
1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169345
4-(3-acetylphenoxy)-1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]butan-1-one
CID 120748950
4-(3-acetylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 119647391
(3S,6S)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide
CID 94820120

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-acetylphenoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[4-(3-acetylphenoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119169213) is 1-[4-(3-acetylphenoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[4-(3-acetylphenoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[4-(3-acetylphenoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(=O)c1cccc(OCCCC(=O)N2C(C(=O)O)CC3CCCCC32)c1.
What is the InChIKey of 1-[4-(3-acetylphenoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is YHGVYNFQLRGFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-14(23)15-7-4-8-17(12-15)27-11-5-10-20(24)22-18-9-3-2-6-16(18)13-19(22)21(25)26/h4,7-8,12,16,18-19H,2-3,5-6,9-11,13H2,1H3,(H,25,26).
What are the key properties of 1-[4-(3-acetylphenoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[4-(3-acetylphenoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 373.45 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-acetylphenoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119169213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).