(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate

C20H16FNO5 — CID 56808457

IUPAC(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate
SMILESCc1[nH]c2ccccc2c1C(=O)C(=O)OCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C20H16FNO5/c1-11-17(15-4-2-3-5-16(15)22-11)18(23)20(24)26-9-13-7-14(21)6-12-8-25-10-27-19(12)13/h2-7,22H,8-10H2,1H3
InChIKeyHIQKCKZFMQZMEV-UHFFFAOYSA-N
MW369.35 g/mol
LogP3.41
Rot. Bonds4

About (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate (PubChem CID 56808457) has the molecular formula C20H16FNO5 and a molecular weight of 369.35 g/mol. Its IUPAC name is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate
PubChem CID56808457
Molecular FormulaC20H16FNO5
Molecular Weight369.35 g/mol
Exact Mass369.10
IUPAC Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate
SMILESCc1[nH]c2ccccc2c1C(=O)C(=O)OCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C20H16FNO5/c1-11-17(15-4-2-3-5-16(15)22-11)18(23)20(24)26-9-13-7-14(21)6-12-8-25-10-27-19(12)13/h2-7,22H,8-10H2,1H3
InChIKeyHIQKCKZFMQZMEV-UHFFFAOYSA-N
XLogP3.41
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 34774957
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 9477832
(7-bromo-2-oxochromen-4-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate
CID 71896932
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18100022
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478446
(6-fluoro-4H-1,3-benzodioxin-8-yl)methanol
CID 2779909
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 18099883
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18100305
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 27014585
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 27264580
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxylate
CID 138046021
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(1H-indol-3-yl)butanoate
CID 7541687

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate (CID 56808457) is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate is Cc1[nH]c2ccccc2c1C(=O)C(=O)OCc1cc(F)cc2c1OCOC2.
What is the InChIKey of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate?
The InChIKey is HIQKCKZFMQZMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO5/c1-11-17(15-4-2-3-5-16(15)22-11)18(23)20(24)26-9-13-7-14(21)6-12-8-25-10-27-19(12)13/h2-7,22H,8-10H2,1H3.
What are the key properties of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate?
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate has a molecular weight of 369.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methyl-1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 56808457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).