(1-acetyl-3,3-dimethyl-2H-indol-5-yl) acetate

C14H17NO3 — CID 22711844

IUPAC(1-acetyl-3,3-dimethyl-2H-indol-5-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)(C)CN2C(C)=O
InChIInChI=1S/C14H17NO3/c1-9(16)15-8-14(3,4)12-7-11(18-10(2)17)5-6-13(12)15/h5-7H,8H2,1-4H3
InChIKeyKUCBRCVQLSSGOU-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.26
Rot. Bonds1

About (1-acetyl-3,3-dimethyl-2H-indol-5-yl) acetate

(1-acetyl-3,3-dimethyl-2H-indol-5-yl) acetate (PubChem CID 22711844) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (1-acetyl-3,3-dimethyl-2H-indol-5-yl) acetate.

Molecular Properties

Compound Name(1-acetyl-3,3-dimethyl-2H-indol-5-yl) acetate
PubChem CID22711844
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(1-acetyl-3,3-dimethyl-2H-indol-5-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)(C)CN2C(C)=O
InChIInChI=1S/C14H17NO3/c1-9(16)15-8-14(3,4)12-7-11(18-10(2)17)5-6-13(12)15/h5-7H,8H2,1-4H3
InChIKeyKUCBRCVQLSSGOU-UHFFFAOYSA-N
XLogP2.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-acetyl-3,3-dimethyl-2H-indol-5-yl) acetate?
The IUPAC name of (1-acetyl-3,3-dimethyl-2H-indol-5-yl) acetate (CID 22711844) is (1-acetyl-3,3-dimethyl-2H-indol-5-yl) acetate.
What is the SMILES notation for (1-acetyl-3,3-dimethyl-2H-indol-5-yl) acetate?
The canonical SMILES for (1-acetyl-3,3-dimethyl-2H-indol-5-yl) acetate is CC(=O)Oc1ccc2c(c1)C(C)(C)CN2C(C)=O.
What is the InChIKey of (1-acetyl-3,3-dimethyl-2H-indol-5-yl) acetate?
The InChIKey is KUCBRCVQLSSGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(16)15-8-14(3,4)12-7-11(18-10(2)17)5-6-13(12)15/h5-7H,8H2,1-4H3.
What are the key properties of (1-acetyl-3,3-dimethyl-2H-indol-5-yl) acetate?
(1-acetyl-3,3-dimethyl-2H-indol-5-yl) acetate has a molecular weight of 247.29 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-3,3-dimethyl-2H-indol-5-yl) acetate is sourced from PubChem (CID 22711844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).