chloro 2-[1-[(4-chlorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetate

C24H17Cl2NO4 — CID 142897498

IUPACchloro 2-[1-[(4-chlorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetate
SMILESO=C(OCl)C(=O)c1cn(Cc2ccc(Cl)cc2)c2c(OCc3ccccc3)cccc12
InChIInChI=1S/C24H17Cl2NO4/c25-18-11-9-16(10-12-18)13-27-14-20(23(28)24(29)31-26)19-7-4-8-21(22(19)27)30-15-17-5-2-1-3-6-17/h1-12,14H,13,15H2
InChIKeyNGXHYOQTAUIQTL-UHFFFAOYSA-N
MW454.31 g/mol
LogP5.80
Rot. Bonds7

About chloro 2-[1-[(4-chlorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetate

chloro 2-[1-[(4-chlorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetate (PubChem CID 142897498) has the molecular formula C24H17Cl2NO4 and a molecular weight of 454.31 g/mol. Its IUPAC name is chloro 2-[1-[(4-chlorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Namechloro 2-[1-[(4-chlorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetate
PubChem CID142897498
Molecular FormulaC24H17Cl2NO4
Molecular Weight454.31 g/mol
Exact Mass453.05
IUPAC Namechloro 2-[1-[(4-chlorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetate
SMILESO=C(OCl)C(=O)c1cn(Cc2ccc(Cl)cc2)c2c(OCc3ccccc3)cccc12
InChIInChI=1S/C24H17Cl2NO4/c25-18-11-9-16(10-12-18)13-27-14-20(23(28)24(29)31-26)19-7-4-8-21(22(19)27)30-15-17-5-2-1-3-6-17/h1-12,14H,13,15H2
InChIKeyNGXHYOQTAUIQTL-UHFFFAOYSA-N
XLogP5.80
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.31
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methoxy]benzoic acid
CID 2360737
1-[2-[(4-chlorophenyl)methoxy]phenyl]ethanone
CID 2763955
1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid
CID 21079394
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl chloride
CID 10980477
1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030432
(4-benzylpiperazin-1-yl)-[2-[(4-chlorophenyl)methoxy]phenyl]methanone
CID 7964644
2-[4-[[3-(naphthalene-1-carbonyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]acetic acid
CID 10346756
1-[2-[(4-chlorophenyl)methoxy]phenyl]-2-hydroxyethanone
CID 141334810
[1-(oxan-4-ylmethyl)-7-phenylmethoxyindol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11546775
(1-benzyl-7-methoxyindol-3-yl)-(4-ethylpiperazin-1-yl)methanone
CID 59016065
1-(4-benzylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethane-1,2-dione
CID 110173159
1-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]ethane-1,2-dione
CID 110169325

Frequently Asked Questions

What is the IUPAC name of chloro 2-[1-[(4-chlorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetate?
The IUPAC name of chloro 2-[1-[(4-chlorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetate (CID 142897498) is chloro 2-[1-[(4-chlorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetate.
What is the SMILES notation for chloro 2-[1-[(4-chlorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetate?
The canonical SMILES for chloro 2-[1-[(4-chlorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetate is O=C(OCl)C(=O)c1cn(Cc2ccc(Cl)cc2)c2c(OCc3ccccc3)cccc12.
What is the InChIKey of chloro 2-[1-[(4-chlorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetate?
The InChIKey is NGXHYOQTAUIQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2NO4/c25-18-11-9-16(10-12-18)13-27-14-20(23(28)24(29)31-26)19-7-4-8-21(22(19)27)30-15-17-5-2-1-3-6-17/h1-12,14H,13,15H2.
What are the key properties of chloro 2-[1-[(4-chlorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetate?
chloro 2-[1-[(4-chlorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetate has a molecular weight of 454.31 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 2-[1-[(4-chlorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetate is sourced from PubChem (CID 142897498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).