methyl 1-(2,3,4-trifluorobenzoyl)-2,3-dihydroindole-3-carboxylate

C17H12F3NO3 — CID 75377070

IUPACmethyl 1-(2,3,4-trifluorobenzoyl)-2,3-dihydroindole-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2ccc(F)c(F)c2F)c2ccccc21
InChIInChI=1S/C17H12F3NO3/c1-24-17(23)11-8-21(13-5-3-2-4-9(11)13)16(22)10-6-7-12(18)15(20)14(10)19/h2-7,11H,8H2,1H3
InChIKeyDEKKDLNAKXWOMO-UHFFFAOYSA-N
MW335.28 g/mol
LogP3.02
Rot. Bonds2

About methyl 1-(2,3,4-trifluorobenzoyl)-2,3-dihydroindole-3-carboxylate

methyl 1-(2,3,4-trifluorobenzoyl)-2,3-dihydroindole-3-carboxylate (PubChem CID 75377070) has the molecular formula C17H12F3NO3 and a molecular weight of 335.28 g/mol. Its IUPAC name is methyl 1-(2,3,4-trifluorobenzoyl)-2,3-dihydroindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,3,4-trifluorobenzoyl)-2,3-dihydroindole-3-carboxylate
PubChem CID75377070
Molecular FormulaC17H12F3NO3
Molecular Weight335.28 g/mol
Exact Mass335.08
IUPAC Namemethyl 1-(2,3,4-trifluorobenzoyl)-2,3-dihydroindole-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2ccc(F)c(F)c2F)c2ccccc21
InChIInChI=1S/C17H12F3NO3/c1-24-17(23)11-8-21(13-5-3-2-4-9(11)13)16(22)10-6-7-12(18)15(20)14(10)19/h2-7,11H,8H2,1H3
InChIKeyDEKKDLNAKXWOMO-UHFFFAOYSA-N
XLogP3.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 110636848
methyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 615024
(4-hydroxy-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 110636711
(2-methoxyphenyl)-(3-methyl-2,3-dihydroindol-1-yl)methanone
CID 110751870
methyl (3S)-1-cyclopropylsulfonyl-2,3-dihydroindole-3-carboxylate
CID 99816652
1-(2,3,4-trifluorobenzoyl)-2,3-dihydroquinolin-4-one
CID 110424755
1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564888
methyl (4R)-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 125044320
(2,4-difluorophenyl)-(3-ethyl-2,3-dihydroindol-1-yl)methanone
CID 143074172
(3R)-1-(4-methoxybenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124609676
1-(4-methylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565160
(3S)-1-(4-methylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574107

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,3,4-trifluorobenzoyl)-2,3-dihydroindole-3-carboxylate?
The IUPAC name of methyl 1-(2,3,4-trifluorobenzoyl)-2,3-dihydroindole-3-carboxylate (CID 75377070) is methyl 1-(2,3,4-trifluorobenzoyl)-2,3-dihydroindole-3-carboxylate.
What is the SMILES notation for methyl 1-(2,3,4-trifluorobenzoyl)-2,3-dihydroindole-3-carboxylate?
The canonical SMILES for methyl 1-(2,3,4-trifluorobenzoyl)-2,3-dihydroindole-3-carboxylate is COC(=O)C1CN(C(=O)c2ccc(F)c(F)c2F)c2ccccc21.
What is the InChIKey of methyl 1-(2,3,4-trifluorobenzoyl)-2,3-dihydroindole-3-carboxylate?
The InChIKey is DEKKDLNAKXWOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO3/c1-24-17(23)11-8-21(13-5-3-2-4-9(11)13)16(22)10-6-7-12(18)15(20)14(10)19/h2-7,11H,8H2,1H3.
What are the key properties of methyl 1-(2,3,4-trifluorobenzoyl)-2,3-dihydroindole-3-carboxylate?
methyl 1-(2,3,4-trifluorobenzoyl)-2,3-dihydroindole-3-carboxylate has a molecular weight of 335.28 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,3,4-trifluorobenzoyl)-2,3-dihydroindole-3-carboxylate is sourced from PubChem (CID 75377070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).