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

C26H24ClNO4 — CID 126697668

IUPAC2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-methoxy-1H-indol-3-yl)ethanone
SMILESCOc1ccc2c(C(=O)Cc3ccc(Cl)cc3OCCOCc3ccccc3)c[nH]c2c1
InChIInChI=1S/C26H24ClNO4/c1-30-21-9-10-22-23(16-28-24(22)15-21)25(29)13-19-7-8-20(27)14-26(19)32-12-11-31-17-18-5-3-2-4-6-18/h2-10,14-16,28H,11-13,17H2,1H3
InChIKeyDRCIPVHHICWDDZ-UHFFFAOYSA-N
MW449.93 g/mol
LogP5.85
Rot. Bonds10

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

2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-methoxy-1H-indol-3-yl)ethanone (PubChem CID 126697668) has the molecular formula C26H24ClNO4 and a molecular weight of 449.93 g/mol. Its IUPAC name is 2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-methoxy-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-methoxy-1H-indol-3-yl)ethanone
PubChem CID126697668
Molecular FormulaC26H24ClNO4
Molecular Weight449.93 g/mol
Exact Mass449.14
IUPAC Name2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-methoxy-1H-indol-3-yl)ethanone
SMILESCOc1ccc2c(C(=O)Cc3ccc(Cl)cc3OCCOCc3ccccc3)c[nH]c2c1
InChIInChI=1S/C26H24ClNO4/c1-30-21-9-10-22-23(16-28-24(22)15-21)25(29)13-19-7-8-20(27)14-26(19)32-12-11-31-17-18-5-3-2-4-6-18/h2-10,14-16,28H,11-13,17H2,1H3
InChIKeyDRCIPVHHICWDDZ-UHFFFAOYSA-N
XLogP5.85
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.93
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]acetic acid
CID 126714734
1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-[4-fluoro-2-(2-phenylmethoxyethoxy)phenyl]ethanone
CID 126706430
2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-fluoro-1H-indol-3-yl)ethanol
CID 126714735
1-(5-chloro-1H-indol-3-yl)-2-(4-methoxyphenyl)ethanone
CID 63879051
6-methoxy-N-(4-phenylmethoxyphenyl)-1H-indole-3-carboxamide
CID 113206666
2-(4-chloro-2-methoxyphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)ethanone
CID 122689707
methyl 6-phenylmethoxy-1H-indole-3-carboxylate
CID 57455165
1-(6-chloro-1H-indol-3-yl)-2-(3-chlorophenyl)ethanone
CID 63492171
2-(2-methoxyphenyl)-1-(6-methyl-1H-indol-3-yl)ethanone
CID 43163430
N-[(4-chlorophenyl)methyl]-6-methoxy-1H-indole-3-carboxamide
CID 113206537
2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-7-methyl-1H-indol-3-yl)ethanone
CID 122697808
2-bromo-2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)ethanone
CID 121265469

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-methoxy-1H-indol-3-yl)ethanone?
The IUPAC name of 2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-methoxy-1H-indol-3-yl)ethanone (CID 126697668) is 2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-methoxy-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-methoxy-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-methoxy-1H-indol-3-yl)ethanone is COc1ccc2c(C(=O)Cc3ccc(Cl)cc3OCCOCc3ccccc3)c[nH]c2c1.
What is the InChIKey of 2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-methoxy-1H-indol-3-yl)ethanone?
The InChIKey is DRCIPVHHICWDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO4/c1-30-21-9-10-22-23(16-28-24(22)15-21)25(29)13-19-7-8-20(27)14-26(19)32-12-11-31-17-18-5-3-2-4-6-18/h2-10,14-16,28H,11-13,17H2,1H3.
What are the key properties of 2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-methoxy-1H-indol-3-yl)ethanone?
2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-methoxy-1H-indol-3-yl)ethanone has a molecular weight of 449.93 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]-1-(6-methoxy-1H-indol-3-yl)ethanone is sourced from PubChem (CID 126697668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).