(2,3,4,5,6-pentafluorophenyl) 2-(4-fluoro-5-methoxy-1H-indol-3-yl)acetate

C17H9F6NO3 — CID 172506108

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-(4-fluoro-5-methoxy-1H-indol-3-yl)acetate
SMILESCOc1ccc2[nH]cc(CC(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2c1F
InChIInChI=1S/C17H9F6NO3/c1-26-8-3-2-7-10(11(8)18)6(5-24-7)4-9(25)27-17-15(22)13(20)12(19)14(21)16(17)23/h2-3,5,24H,4H2,1H3
InChIKeyIHIYHHFATHAXCZ-UHFFFAOYSA-N
MW389.25 g/mol
LogP4.16
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 2-(4-fluoro-5-methoxy-1H-indol-3-yl)acetate

(2,3,4,5,6-pentafluorophenyl) 2-(4-fluoro-5-methoxy-1H-indol-3-yl)acetate (PubChem CID 172506108) has the molecular formula C17H9F6NO3 and a molecular weight of 389.25 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-(4-fluoro-5-methoxy-1H-indol-3-yl)acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-(4-fluoro-5-methoxy-1H-indol-3-yl)acetate
PubChem CID172506108
Molecular FormulaC17H9F6NO3
Molecular Weight389.25 g/mol
Exact Mass389.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-(4-fluoro-5-methoxy-1H-indol-3-yl)acetate
SMILESCOc1ccc2[nH]cc(CC(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2c1F
InChIInChI=1S/C17H9F6NO3/c1-26-8-3-2-7-10(11(8)18)6(5-24-7)4-9(25)27-17-15(22)13(20)12(19)14(21)16(17)23/h2-3,5,24H,4H2,1H3
InChIKeyIHIYHHFATHAXCZ-UHFFFAOYSA-N
XLogP4.16
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluoro-5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine
CID 10082834
(2,3,4,5,6-pentafluorophenyl) 2-(2-fluorophenyl)acetate
CID 154723270
3-ethyl-7-fluoro-6-methoxy-1H-indole
CID 130049741
2-(4-fluorophenyl)-1-(4-methoxy-1H-indol-3-yl)ethanone
CID 83164264
methyl 2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetate
CID 58443435
3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-[2-(2-hydroxy-2-methylpropyl)-4,6-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 129115303
methyl 2-amino-3-(4-fluoro-5-iodo-1H-indol-3-yl)propanoate
CID 166609541
methyl 2-[5-hydroxy-4-(iodomethyl)-1H-indol-3-yl]acetate
CID 70422776
CID 89114350
CID 89114350
N-(2-fluorophenyl)-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110858538
3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 126583909
3-ethyl-4-fluoro-5-iodo-1H-indole
CID 166610518

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(4-fluoro-5-methoxy-1H-indol-3-yl)acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(4-fluoro-5-methoxy-1H-indol-3-yl)acetate (CID 172506108) is (2,3,4,5,6-pentafluorophenyl) 2-(4-fluoro-5-methoxy-1H-indol-3-yl)acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-(4-fluoro-5-methoxy-1H-indol-3-yl)acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-(4-fluoro-5-methoxy-1H-indol-3-yl)acetate is COc1ccc2[nH]cc(CC(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-(4-fluoro-5-methoxy-1H-indol-3-yl)acetate?
The InChIKey is IHIYHHFATHAXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F6NO3/c1-26-8-3-2-7-10(11(8)18)6(5-24-7)4-9(25)27-17-15(22)13(20)12(19)14(21)16(17)23/h2-3,5,24H,4H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-(4-fluoro-5-methoxy-1H-indol-3-yl)acetate?
(2,3,4,5,6-pentafluorophenyl) 2-(4-fluoro-5-methoxy-1H-indol-3-yl)acetate has a molecular weight of 389.25 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-(4-fluoro-5-methoxy-1H-indol-3-yl)acetate is sourced from PubChem (CID 172506108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).