1-heptanoyl-2,3-dihydroindole-2-carboxylic acid

C16H21NO3 — CID 43359818

IUPAC1-heptanoyl-2,3-dihydroindole-2-carboxylic acid
SMILESCCCCCCC(=O)N1c2ccccc2CC1C(=O)O
InChIInChI=1S/C16H21NO3/c1-2-3-4-5-10-15(18)17-13-9-7-6-8-12(13)11-14(17)16(19)20/h6-9,14H,2-5,10-11H2,1H3,(H,19,20)
InChIKeyUFVMJRBQSJFBGA-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.00
Rot. Bonds6

About 1-heptanoyl-2,3-dihydroindole-2-carboxylic acid

1-heptanoyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 43359818) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-heptanoyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-heptanoyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID43359818
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-heptanoyl-2,3-dihydroindole-2-carboxylic acid
SMILESCCCCCCC(=O)N1c2ccccc2CC1C(=O)O
InChIInChI=1S/C16H21NO3/c1-2-3-4-5-10-15(18)17-13-9-7-6-8-12(13)11-14(17)16(19)20/h6-9,14H,2-5,10-11H2,1H3,(H,19,20)
InChIKeyUFVMJRBQSJFBGA-UHFFFAOYSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661
1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764263
(2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 70127349
(2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 28779680
(2S)-1-(2-ethylhexanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61143505
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
1-[2-(2-methoxyethoxy)acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 43359821
1-(2-aminopentanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967654
(2S)-1-[(2R)-2-aminopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 103870802
(2S)-1-(2-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61160187
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 78967658
1-propyl-2,3-dihydroindole-2-carboxylic acid
CID 80566723

Frequently Asked Questions

What is the IUPAC name of 1-heptanoyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-heptanoyl-2,3-dihydroindole-2-carboxylic acid (CID 43359818) is 1-heptanoyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-heptanoyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-heptanoyl-2,3-dihydroindole-2-carboxylic acid is CCCCCCC(=O)N1c2ccccc2CC1C(=O)O.
What is the InChIKey of 1-heptanoyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is UFVMJRBQSJFBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-3-4-5-10-15(18)17-13-9-7-6-8-12(13)11-14(17)16(19)20/h6-9,14H,2-5,10-11H2,1H3,(H,19,20).
What are the key properties of 1-heptanoyl-2,3-dihydroindole-2-carboxylic acid?
1-heptanoyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptanoyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 43359818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).