(1-acetyl-6-methyl-3-phenyl-2,3-dihydroindol-4-yl) acetate

C19H19NO3 — CID 135012878

IUPAC(1-acetyl-6-methyl-3-phenyl-2,3-dihydroindol-4-yl) acetate
SMILESCC(=O)Oc1cc(C)cc2c1C(c1ccccc1)CN2C(C)=O
InChIInChI=1S/C19H19NO3/c1-12-9-17-19(18(10-12)23-14(3)22)16(11-20(17)13(2)21)15-7-5-4-6-8-15/h4-10,16H,11H2,1-3H3
InChIKeyAXNNJONTGDRIBG-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.42
Rot. Bonds2

About (1-acetyl-6-methyl-3-phenyl-2,3-dihydroindol-4-yl) acetate

(1-acetyl-6-methyl-3-phenyl-2,3-dihydroindol-4-yl) acetate (PubChem CID 135012878) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (1-acetyl-6-methyl-3-phenyl-2,3-dihydroindol-4-yl) acetate.

Molecular Properties

Compound Name(1-acetyl-6-methyl-3-phenyl-2,3-dihydroindol-4-yl) acetate
PubChem CID135012878
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(1-acetyl-6-methyl-3-phenyl-2,3-dihydroindol-4-yl) acetate
SMILESCC(=O)Oc1cc(C)cc2c1C(c1ccccc1)CN2C(C)=O
InChIInChI=1S/C19H19NO3/c1-12-9-17-19(18(10-12)23-14(3)22)16(11-20(17)13(2)21)15-7-5-4-6-8-15/h4-10,16H,11H2,1-3H3
InChIKeyAXNNJONTGDRIBG-UHFFFAOYSA-N
XLogP3.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-[4-[ethyl(methyl)carbamoyl]oxy-2,3-dihydroindol-1-yl]propanoate;hydrochloride
CID 71462531
4-(2,3-Dihydroindol-1-ylmethyl)-7-ethyl-1-benzopyran-2-one
CID 2088448
(1-Benzyl-2,2,4,7-tetramethylquinolin-6-yl) acetate
CID 53318778
[3-[2-(dimethylamino)ethyl]-2,3-dihydro-1H-indol-4-yl] N-ethyl-N-methylcarbamate;hydrochloride
CID 90656344
[1-[3-(dimethylamino)propyl]-2,3-dihydroindol-4-yl] N-ethyl-N-methylcarbamate;hydrochloride
CID 90656348
Methyl 3-[4-[ethyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoate;hydrochloride
CID 71451820
Methyl 3-[4-[butyl(methyl)carbamoyl]oxy-1-methyl-2,3-dihydroindol-3-yl]propanoate;hydrochloride
CID 71460804
Ammonium, (5-hydroxycarvacryl)trimethyl-, iodide, dimethylcarbamate
CID 46019
3-[2-(2-isopropyl-5-methylphenoxy)ethyl]-1,3-benzoxazol-2(3H)-one
CID 2147691
5-Methyl-3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one
CID 2218732
3-(3-(2-isopropyl-5-methylphenoxy)propyl)benzo[d]oxazol-2(3H)-one
CID 7455189
[3-(3-aminopropyl)-2,3-dihydro-1H-indol-4-yl] N-ethyl-N-methylcarbamate;hydrochloride
CID 90656346

Frequently Asked Questions

What is the IUPAC name of (1-acetyl-6-methyl-3-phenyl-2,3-dihydroindol-4-yl) acetate?
The IUPAC name of (1-acetyl-6-methyl-3-phenyl-2,3-dihydroindol-4-yl) acetate (CID 135012878) is (1-acetyl-6-methyl-3-phenyl-2,3-dihydroindol-4-yl) acetate.
What is the SMILES notation for (1-acetyl-6-methyl-3-phenyl-2,3-dihydroindol-4-yl) acetate?
The canonical SMILES for (1-acetyl-6-methyl-3-phenyl-2,3-dihydroindol-4-yl) acetate is CC(=O)Oc1cc(C)cc2c1C(c1ccccc1)CN2C(C)=O.
What is the InChIKey of (1-acetyl-6-methyl-3-phenyl-2,3-dihydroindol-4-yl) acetate?
The InChIKey is AXNNJONTGDRIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-12-9-17-19(18(10-12)23-14(3)22)16(11-20(17)13(2)21)15-7-5-4-6-8-15/h4-10,16H,11H2,1-3H3.
What are the key properties of (1-acetyl-6-methyl-3-phenyl-2,3-dihydroindol-4-yl) acetate?
(1-acetyl-6-methyl-3-phenyl-2,3-dihydroindol-4-yl) acetate has a molecular weight of 309.37 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-6-methyl-3-phenyl-2,3-dihydroindol-4-yl) acetate is sourced from PubChem (CID 135012878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).