2-[5-chloro-1-[4-[(4-cyanophenyl)methoxy]phenyl]indol-3-yl]-2-oxoacetic acid

C24H15ClN2O4 — CID 10432873

IUPAC2-[5-chloro-1-[4-[(4-cyanophenyl)methoxy]phenyl]indol-3-yl]-2-oxoacetic acid
SMILESN#Cc1ccc(COc2ccc(-n3cc(C(=O)C(=O)O)c4cc(Cl)ccc43)cc2)cc1
InChIInChI=1S/C24H15ClN2O4/c25-17-5-10-22-20(11-17)21(23(28)24(29)30)13-27(22)18-6-8-19(9-7-18)31-14-16-3-1-15(12-26)2-4-16/h1-11,13H,14H2,(H,29,30)
InChIKeyYCQIIUPGJUMKNI-UHFFFAOYSA-N
MW430.85 g/mol
LogP5.00
Rot. Bonds6

About 2-[5-chloro-1-[4-[(4-cyanophenyl)methoxy]phenyl]indol-3-yl]-2-oxoacetic acid

2-[5-chloro-1-[4-[(4-cyanophenyl)methoxy]phenyl]indol-3-yl]-2-oxoacetic acid (PubChem CID 10432873) has the molecular formula C24H15ClN2O4 and a molecular weight of 430.85 g/mol. Its IUPAC name is 2-[5-chloro-1-[4-[(4-cyanophenyl)methoxy]phenyl]indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[5-chloro-1-[4-[(4-cyanophenyl)methoxy]phenyl]indol-3-yl]-2-oxoacetic acid
PubChem CID10432873
Molecular FormulaC24H15ClN2O4
Molecular Weight430.85 g/mol
Exact Mass430.07
IUPAC Name2-[5-chloro-1-[4-[(4-cyanophenyl)methoxy]phenyl]indol-3-yl]-2-oxoacetic acid
SMILESN#Cc1ccc(COc2ccc(-n3cc(C(=O)C(=O)O)c4cc(Cl)ccc43)cc2)cc1
InChIInChI=1S/C24H15ClN2O4/c25-17-5-10-22-20(11-17)21(23(28)24(29)30)13-27(22)18-6-8-19(9-7-18)31-14-16-3-1-15(12-26)2-4-16/h1-11,13H,14H2,(H,29,30)
InChIKeyYCQIIUPGJUMKNI-UHFFFAOYSA-N
XLogP5.00
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.85
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid
CID 10003434
2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid;2-[1-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-fluoroindol-3-yl]-2-oxoacetic acid
CID 68815936
4-chloro-2-[(4-cyanophenyl)methoxy]benzamide
CID 47467976
4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid
CID 58437388
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile
CID 91863386
4-[(4-cyanophenoxy)methyl]benzamide
CID 11831905
3-[4-[(4-cyanophenyl)methoxy]phenyl]-N-hydroxybenzimidazole-5-carboxamide
CID 169024525
4-[(4-chloro-3-methylphenoxy)methyl]benzonitrile
CID 22688362
3-[4-[(4-chlorophenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 166873730
1-[4-[(3-chlorophenyl)methoxy]phenyl]indol-3-ol
CID 174573784
4-chloro-2-[(4-cyanophenyl)methoxy]benzonitrile
CID 80708494

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-[4-[(4-cyanophenyl)methoxy]phenyl]indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[5-chloro-1-[4-[(4-cyanophenyl)methoxy]phenyl]indol-3-yl]-2-oxoacetic acid (CID 10432873) is 2-[5-chloro-1-[4-[(4-cyanophenyl)methoxy]phenyl]indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[5-chloro-1-[4-[(4-cyanophenyl)methoxy]phenyl]indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[5-chloro-1-[4-[(4-cyanophenyl)methoxy]phenyl]indol-3-yl]-2-oxoacetic acid is N#Cc1ccc(COc2ccc(-n3cc(C(=O)C(=O)O)c4cc(Cl)ccc43)cc2)cc1.
What is the InChIKey of 2-[5-chloro-1-[4-[(4-cyanophenyl)methoxy]phenyl]indol-3-yl]-2-oxoacetic acid?
The InChIKey is YCQIIUPGJUMKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN2O4/c25-17-5-10-22-20(11-17)21(23(28)24(29)30)13-27(22)18-6-8-19(9-7-18)31-14-16-3-1-15(12-26)2-4-16/h1-11,13H,14H2,(H,29,30).
What are the key properties of 2-[5-chloro-1-[4-[(4-cyanophenyl)methoxy]phenyl]indol-3-yl]-2-oxoacetic acid?
2-[5-chloro-1-[4-[(4-cyanophenyl)methoxy]phenyl]indol-3-yl]-2-oxoacetic acid has a molecular weight of 430.85 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-[4-[(4-cyanophenyl)methoxy]phenyl]indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 10432873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).