1-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]indole-4-carboxylic acid

C24H18Cl2FNO2 — CID 89437037

IUPAC1-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]indole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1ccn2Cc1cc(Cl)ccc1CCc1ccc(Cl)cc1F
InChIInChI=1S/C24H18Cl2FNO2/c25-18-8-6-15(4-5-16-7-9-19(26)13-22(16)27)17(12-18)14-28-11-10-20-21(24(29)30)2-1-3-23(20)28/h1-3,6-13H,4-5,14H2,(H,29,30)
InChIKeyMNNBGIQUAFRBMK-UHFFFAOYSA-N
MW442.32 g/mol
LogP6.62
Rot. Bonds6

About 1-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]indole-4-carboxylic acid

1-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]indole-4-carboxylic acid (PubChem CID 89437037) has the molecular formula C24H18Cl2FNO2 and a molecular weight of 442.32 g/mol. Its IUPAC name is 1-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]indole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]indole-4-carboxylic acid
PubChem CID89437037
Molecular FormulaC24H18Cl2FNO2
Molecular Weight442.32 g/mol
Exact Mass441.07
IUPAC Name1-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]indole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1ccn2Cc1cc(Cl)ccc1CCc1ccc(Cl)cc1F
InChIInChI=1S/C24H18Cl2FNO2/c25-18-8-6-15(4-5-16-7-9-19(26)13-22(16)27)17(12-18)14-28-11-10-20-21(24(29)30)2-1-3-23(20)28/h1-3,6-13H,4-5,14H2,(H,29,30)
InChIKeyMNNBGIQUAFRBMK-UHFFFAOYSA-N
XLogP6.62
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.32
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-Chloro-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275447
US9861612, Comparator 3
CID 121470704
1-Benzyl-5-Chloro-3-(2-Fluorophenyl)-1h-Indole-2-Carboxylic Acid
CID 53346503
1-((3-Chlorophenyl)methyl)-1H-indole-3-acetic acid
CID 2764268
2-(3-Chloro-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275446
1-(3,4-Dichloro-benzyl)-5-fluoro-1H-indole-2-carboxylic acid
CID 10427222
1-(3,4-Dichloro-benzyl)-6-fluoro-1H-indole-2-carboxylic acid
CID 22310914
1-(3,4-Dichloro-benzyl)-7-fluoro-1H-indole-2-carboxylic acid
CID 22310929
1-(3,4-Dichloro-benzyl)-4-fluoro-1H-indole-2-carboxylic acid
CID 22310965
1-(3,4-Dichloro-benzyl)-4-phenyl-1H-indole-2-carboxylic acid
CID 22310972
5-Chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid
CID 56664904
1-[(3-Aminophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid
CID 56678529

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]indole-4-carboxylic acid?
The IUPAC name of 1-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]indole-4-carboxylic acid (CID 89437037) is 1-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]indole-4-carboxylic acid.
What is the SMILES notation for 1-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]indole-4-carboxylic acid?
The canonical SMILES for 1-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]indole-4-carboxylic acid is O=C(O)c1cccc2c1ccn2Cc1cc(Cl)ccc1CCc1ccc(Cl)cc1F.
What is the InChIKey of 1-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]indole-4-carboxylic acid?
The InChIKey is MNNBGIQUAFRBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2FNO2/c25-18-8-6-15(4-5-16-7-9-19(26)13-22(16)27)17(12-18)14-28-11-10-20-21(24(29)30)2-1-3-23(20)28/h1-3,6-13H,4-5,14H2,(H,29,30).
What are the key properties of 1-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]indole-4-carboxylic acid?
1-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]indole-4-carboxylic acid has a molecular weight of 442.32 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]indole-4-carboxylic acid is sourced from PubChem (CID 89437037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).