Ethyl 5-(Acetyloxy)-1,2-Dimethyl-1H-Indole-3-Carboxylate

CAS: 40945-79-7 | C15H17NO4

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CAS Registry Number: 40945-79-7

Molecular Formula: C15H17NO4

Molecular Mass: 275.30 g/mol

Ethyl 5-(Acetyloxy)-1,2-Dimethyl-1H-Indole-3-Carboxylate

1H-Indole-3-carboxylic acid, 5-(acetyloxy)-1,2-dimethyl-, ethyl ester

Ethyl 5-(acetyloxy)-1,2-dimethyl-1H-indole-3-carboxylate

Ethyl 5-acetoxy-1,2-dimethyl-1H-indole-3-carboxylate

Ethyl 1,2-dimethyl-5-acetoxy-1H-indole-3-carboxylate

CCOC(=O)c1c(C)n(C)c2ccc(OC(C)=O)cc12

InChI=1S/C15H17NO4/c1-5-19-15(18)14-9(2)16(4)13-7-6-11(8-12(13)14)20-10(3)17/h6-8H,5H2,1-4H3

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	275.30 g/mol	CAS Common Chemistry
	275.304 g/mol	RDKit
	275.115758024 g/mol	RDKit
Canonical SMILES	O=C(OCC)C=1C=2C=C(OC(=O)C)C=CC2N(C1C)C	CAS Common Chemistry
InChI	InChI=1S/C15H17NO4/c1-5-19-15(18)14-9(2)16(4)13-7-6-11(8-12(13)14)20-10(3)17/h6-8H,5H2,1-4H3	CAS Common Chemistry
InChI Key	InChIKey=AEWNSBCPMQKSLN-UHFFFAOYSA-N	CAS Common Chemistry
Name	Ethyl 5-(acetyloxy)-1,2-dimethyl-1H-indole-3-carboxylate	CAS Common Chemistry
Heavy Atom Count	20	RDKit
Hydrogen Bond Acceptors	5	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	3	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	57.53 Å²	RDKit
LogP	2.5887200000000004	RDKit
Molar Refractivity	74.92150000000004	RDKit