[acetyloxy(phenyl)methyl] acetate;(5-methoxy-2-methylindol-1-yl)-phenylmethanone

C28H27NO6 — CID 70620919

IUPAC[acetyloxy(phenyl)methyl] acetate;(5-methoxy-2-methylindol-1-yl)-phenylmethanone
SMILESCC(=O)OC(OC(C)=O)c1ccccc1.COc1ccc2c(c1)cc(C)n2C(=O)c1ccccc1
InChIInChI=1S/C17H15NO2.C11H12O4/c1-12-10-14-11-15(20-2)8-9-16(14)18(12)17(19)13-6-4-3-5-7-13;1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10/h3-11H,1-2H3;3-7,11H,1-2H3
InChIKeyKGQIDQIOJHDBFV-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.46
Rot. Bonds5

About [acetyloxy(phenyl)methyl] acetate;(5-methoxy-2-methylindol-1-yl)-phenylmethanone

[acetyloxy(phenyl)methyl] acetate;(5-methoxy-2-methylindol-1-yl)-phenylmethanone (PubChem CID 70620919) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is [acetyloxy(phenyl)methyl] acetate;(5-methoxy-2-methylindol-1-yl)-phenylmethanone.

Molecular Properties

Compound Name[acetyloxy(phenyl)methyl] acetate;(5-methoxy-2-methylindol-1-yl)-phenylmethanone
PubChem CID70620919
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Name[acetyloxy(phenyl)methyl] acetate;(5-methoxy-2-methylindol-1-yl)-phenylmethanone
SMILESCC(=O)OC(OC(C)=O)c1ccccc1.COc1ccc2c(c1)cc(C)n2C(=O)c1ccccc1
InChIInChI=1S/C17H15NO2.C11H12O4/c1-12-10-14-11-15(20-2)8-9-16(14)18(12)17(19)13-6-4-3-5-7-13;1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10/h3-11H,1-2H3;3-7,11H,1-2H3
InChIKeyKGQIDQIOJHDBFV-UHFFFAOYSA-N
XLogP5.46
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-benzoyl-5-methoxyindole-2-carbonyl)carbamate
CID 166446646
(5-methoxy-2-naphthalen-1-ylbenzimidazol-1-yl)-phenylmethanone
CID 155598914
(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577965
[3,3-bis(4-methoxyphenyl)-1-phenylprop-2-enyl] acetate
CID 11760893
(2-acetyloxy-1-phenylethyl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone
CID 20516078
benzyl 4-(5-methoxy-2-methylindole-1-carbonyl)piperazine-1-carboxylate
CID 71733013
[acetyloxy(phenyl)methyl] 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate
CID 70621341
(4-methoxyphenyl)-(3-methylcarbazol-9-yl)methanone
CID 71534571
[(1R)-2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl] acetate
CID 41098079
(6-methoxypyrido[3,4-b]indol-9-yl)-phenylmethanone
CID 134495390
[2-amino-1-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-oxoethyl] acetate
CID 57252388
N-methyl-N-[2-[4-(2-methylindole-1-carbonyl)phenoxy]ethyl]benzamide
CID 141042895

Frequently Asked Questions

What is the IUPAC name of [acetyloxy(phenyl)methyl] acetate;(5-methoxy-2-methylindol-1-yl)-phenylmethanone?
The IUPAC name of [acetyloxy(phenyl)methyl] acetate;(5-methoxy-2-methylindol-1-yl)-phenylmethanone (CID 70620919) is [acetyloxy(phenyl)methyl] acetate;(5-methoxy-2-methylindol-1-yl)-phenylmethanone.
What is the SMILES notation for [acetyloxy(phenyl)methyl] acetate;(5-methoxy-2-methylindol-1-yl)-phenylmethanone?
The canonical SMILES for [acetyloxy(phenyl)methyl] acetate;(5-methoxy-2-methylindol-1-yl)-phenylmethanone is CC(=O)OC(OC(C)=O)c1ccccc1.COc1ccc2c(c1)cc(C)n2C(=O)c1ccccc1.
What is the InChIKey of [acetyloxy(phenyl)methyl] acetate;(5-methoxy-2-methylindol-1-yl)-phenylmethanone?
The InChIKey is KGQIDQIOJHDBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2.C11H12O4/c1-12-10-14-11-15(20-2)8-9-16(14)18(12)17(19)13-6-4-3-5-7-13;1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10/h3-11H,1-2H3;3-7,11H,1-2H3.
What are the key properties of [acetyloxy(phenyl)methyl] acetate;(5-methoxy-2-methylindol-1-yl)-phenylmethanone?
[acetyloxy(phenyl)methyl] acetate;(5-methoxy-2-methylindol-1-yl)-phenylmethanone has a molecular weight of 473.53 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(phenyl)methyl] acetate;(5-methoxy-2-methylindol-1-yl)-phenylmethanone is sourced from PubChem (CID 70620919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).