2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-fluoro-5-methyl-1H-indol-3-yl)ethanone

C26H23ClFNO3 — CID 126697706

IUPAC2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-fluoro-5-methyl-1H-indol-3-yl)ethanone
SMILESCc1cc2c(C(=O)Cc3ccc(Cl)cc3OCCOCc3ccccc3)c[nH]c2cc1F
InChIInChI=1S/C26H23ClFNO3/c1-17-11-21-22(15-29-24(21)14-23(17)28)25(30)12-19-7-8-20(27)13-26(19)32-10-9-31-16-18-5-3-2-4-6-18/h2-8,11,13-15,29H,9-10,12,16H2,1H3
InChIKeyYRSYRUCWNDUASD-UHFFFAOYSA-N
MW451.93 g/mol
LogP6.29
Rot. Bonds9

About 2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-fluoro-5-methyl-1H-indol-3-yl)ethanone

2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-fluoro-5-methyl-1H-indol-3-yl)ethanone (PubChem CID 126697706) has the molecular formula C26H23ClFNO3 and a molecular weight of 451.93 g/mol. Its IUPAC name is 2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-fluoro-5-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-fluoro-5-methyl-1H-indol-3-yl)ethanone
PubChem CID126697706
Molecular FormulaC26H23ClFNO3
Molecular Weight451.93 g/mol
Exact Mass451.14
IUPAC Name2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-fluoro-5-methyl-1H-indol-3-yl)ethanone
SMILESCc1cc2c(C(=O)Cc3ccc(Cl)cc3OCCOCc3ccccc3)c[nH]c2cc1F
InChIInChI=1S/C26H23ClFNO3/c1-17-11-21-22(15-29-24(21)14-23(17)28)25(30)12-19-7-8-20(27)13-26(19)32-10-9-31-16-18-5-3-2-4-6-18/h2-8,11,13-15,29H,9-10,12,16H2,1H3
InChIKeyYRSYRUCWNDUASD-UHFFFAOYSA-N
XLogP6.29
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.93
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-fluoro-5-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-fluoro-5-methyl-1H-indol-3-yl)ethanone (CID 126697706) is 2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-fluoro-5-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-fluoro-5-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-fluoro-5-methyl-1H-indol-3-yl)ethanone is Cc1cc2c(C(=O)Cc3ccc(Cl)cc3OCCOCc3ccccc3)c[nH]c2cc1F.
What is the InChIKey of 2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-fluoro-5-methyl-1H-indol-3-yl)ethanone?
The InChIKey is YRSYRUCWNDUASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFNO3/c1-17-11-21-22(15-29-24(21)14-23(17)28)25(30)12-19-7-8-20(27)13-26(19)32-10-9-31-16-18-5-3-2-4-6-18/h2-8,11,13-15,29H,9-10,12,16H2,1H3.
What are the key properties of 2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-fluoro-5-methyl-1H-indol-3-yl)ethanone?
2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-fluoro-5-methyl-1H-indol-3-yl)ethanone has a molecular weight of 451.93 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-fluoro-5-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 126697706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).