1-[[5-chloro-2-[2-(2,4-difluorophenyl)ethoxy]phenyl]methyl]indole-4-carboxylic acid

C24H18ClF2NO3 — CID 89444242

IUPAC1-[[5-chloro-2-[2-(2,4-difluorophenyl)ethoxy]phenyl]methyl]indole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1ccn2Cc1cc(Cl)ccc1OCCc1ccc(F)cc1F
InChIInChI=1S/C24H18ClF2NO3/c25-17-5-7-23(31-11-9-15-4-6-18(26)13-21(15)27)16(12-17)14-28-10-8-19-20(24(29)30)2-1-3-22(19)28/h1-8,10,12-13H,9,11,14H2,(H,29,30)
InChIKeyPJGIQHWMLFXFRB-UHFFFAOYSA-N
MW441.86 g/mol
LogP5.94
Rot. Bonds7

About 1-[[5-chloro-2-[2-(2,4-difluorophenyl)ethoxy]phenyl]methyl]indole-4-carboxylic acid

1-[[5-chloro-2-[2-(2,4-difluorophenyl)ethoxy]phenyl]methyl]indole-4-carboxylic acid (PubChem CID 89444242) has the molecular formula C24H18ClF2NO3 and a molecular weight of 441.86 g/mol. Its IUPAC name is 1-[[5-chloro-2-[2-(2,4-difluorophenyl)ethoxy]phenyl]methyl]indole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[5-chloro-2-[2-(2,4-difluorophenyl)ethoxy]phenyl]methyl]indole-4-carboxylic acid
PubChem CID89444242
Molecular FormulaC24H18ClF2NO3
Molecular Weight441.86 g/mol
Exact Mass441.09
IUPAC Name1-[[5-chloro-2-[2-(2,4-difluorophenyl)ethoxy]phenyl]methyl]indole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1ccn2Cc1cc(Cl)ccc1OCCc1ccc(F)cc1F
InChIInChI=1S/C24H18ClF2NO3/c25-17-5-7-23(31-11-9-15-4-6-18(26)13-21(15)27)16(12-17)14-28-10-8-19-20(24(29)30)2-1-3-22(19)28/h1-8,10,12-13H,9,11,14H2,(H,29,30)
InChIKeyPJGIQHWMLFXFRB-UHFFFAOYSA-N
XLogP5.94
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.86
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]indole-4-carboxylic acid
CID 89444549
1-[(5-chloro-2-cyclopentyloxyphenyl)methyl]indole-4-carboxylic acid
CID 89444476
1-[(2-fluorophenyl)methyl]indole-4-carboxylic acid
CID 43316624
7-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
CID 89437052
[1-[[2-[(3-bromo-4-fluorophenyl)methoxy]-5-chlorophenyl]methyl]indol-4-yl] hydrogen carbonate
CID 129068943
4-chloro-1-[(2,4-difluorophenyl)methyl]indole
CID 116623841
1-[(4-chloro-2-fluorophenyl)methyl]-4-fluoroindole
CID 114859510
1-[(5-chloro-2-fluorophenyl)methyl]-4-methoxyindole
CID 103050113
methyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3-formylindole-4-carboxylate
CID 129068844
[1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-c]pyridin-4-yl] hydrogen carbonate
CID 129068889
methyl 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]indole-4-carboxylate
CID 129068902
4-chloro-1-[(2,5-difluorophenyl)methyl]indole
CID 116623695

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-[2-(2,4-difluorophenyl)ethoxy]phenyl]methyl]indole-4-carboxylic acid?
The IUPAC name of 1-[[5-chloro-2-[2-(2,4-difluorophenyl)ethoxy]phenyl]methyl]indole-4-carboxylic acid (CID 89444242) is 1-[[5-chloro-2-[2-(2,4-difluorophenyl)ethoxy]phenyl]methyl]indole-4-carboxylic acid.
What is the SMILES notation for 1-[[5-chloro-2-[2-(2,4-difluorophenyl)ethoxy]phenyl]methyl]indole-4-carboxylic acid?
The canonical SMILES for 1-[[5-chloro-2-[2-(2,4-difluorophenyl)ethoxy]phenyl]methyl]indole-4-carboxylic acid is O=C(O)c1cccc2c1ccn2Cc1cc(Cl)ccc1OCCc1ccc(F)cc1F.
What is the InChIKey of 1-[[5-chloro-2-[2-(2,4-difluorophenyl)ethoxy]phenyl]methyl]indole-4-carboxylic acid?
The InChIKey is PJGIQHWMLFXFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2NO3/c25-17-5-7-23(31-11-9-15-4-6-18(26)13-21(15)27)16(12-17)14-28-10-8-19-20(24(29)30)2-1-3-22(19)28/h1-8,10,12-13H,9,11,14H2,(H,29,30).
What are the key properties of 1-[[5-chloro-2-[2-(2,4-difluorophenyl)ethoxy]phenyl]methyl]indole-4-carboxylic acid?
1-[[5-chloro-2-[2-(2,4-difluorophenyl)ethoxy]phenyl]methyl]indole-4-carboxylic acid has a molecular weight of 441.86 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-[2-(2,4-difluorophenyl)ethoxy]phenyl]methyl]indole-4-carboxylic acid is sourced from PubChem (CID 89444242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).