3-(3-formyl-1H-indol-5-yl)propyl acetate

C14H15NO3 — CID 90302364

IUPAC3-(3-formyl-1H-indol-5-yl)propyl acetate
SMILESCC(=O)OCCCc1ccc2[nH]cc(C=O)c2c1
InChIInChI=1S/C14H15NO3/c1-10(17)18-6-2-3-11-4-5-14-13(7-11)12(9-16)8-15-14/h4-5,7-9,15H,2-3,6H2,1H3
InChIKeyAZHXTJVMGCVCID-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.48
Rot. Bonds5

About 3-(3-formyl-1H-indol-5-yl)propyl acetate

3-(3-formyl-1H-indol-5-yl)propyl acetate (PubChem CID 90302364) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-(3-formyl-1H-indol-5-yl)propyl acetate.

Molecular Properties

Compound Name3-(3-formyl-1H-indol-5-yl)propyl acetate
PubChem CID90302364
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-(3-formyl-1H-indol-5-yl)propyl acetate
SMILESCC(=O)OCCCc1ccc2[nH]cc(C=O)c2c1
InChIInChI=1S/C14H15NO3/c1-10(17)18-6-2-3-11-4-5-14-13(7-11)12(9-16)8-15-14/h4-5,7-9,15H,2-3,6H2,1H3
InChIKeyAZHXTJVMGCVCID-UHFFFAOYSA-N
XLogP2.48
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-formyl-1H-indol-5-yl)propyl acetate?
The IUPAC name of 3-(3-formyl-1H-indol-5-yl)propyl acetate (CID 90302364) is 3-(3-formyl-1H-indol-5-yl)propyl acetate.
What is the SMILES notation for 3-(3-formyl-1H-indol-5-yl)propyl acetate?
The canonical SMILES for 3-(3-formyl-1H-indol-5-yl)propyl acetate is CC(=O)OCCCc1ccc2[nH]cc(C=O)c2c1.
What is the InChIKey of 3-(3-formyl-1H-indol-5-yl)propyl acetate?
The InChIKey is AZHXTJVMGCVCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-10(17)18-6-2-3-11-4-5-14-13(7-11)12(9-16)8-15-14/h4-5,7-9,15H,2-3,6H2,1H3.
What are the key properties of 3-(3-formyl-1H-indol-5-yl)propyl acetate?
3-(3-formyl-1H-indol-5-yl)propyl acetate has a molecular weight of 245.28 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formyl-1H-indol-5-yl)propyl acetate is sourced from PubChem (CID 90302364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).