4-[4-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl]butanoic acid

C20H19ClFNO2 — CID 70382660

IUPAC4-[4-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl]butanoic acid
SMILESCc1c(CCCC(=O)O)[nH]c2ccc(F)c(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C20H19ClFNO2/c1-12-17(3-2-4-19(24)25)23-18-10-9-16(22)15(20(12)18)11-13-5-7-14(21)8-6-13/h5-10,23H,2-4,11H2,1H3,(H,24,25)
InChIKeyNIONCOLBZVNQIE-UHFFFAOYSA-N
MW359.83 g/mol
LogP5.27
Rot. Bonds6

About 4-[4-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl]butanoic acid

4-[4-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl]butanoic acid (PubChem CID 70382660) has the molecular formula C20H19ClFNO2 and a molecular weight of 359.83 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl]butanoic acid
PubChem CID70382660
Molecular FormulaC20H19ClFNO2
Molecular Weight359.83 g/mol
Exact Mass359.11
IUPAC Name4-[4-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl]butanoic acid
SMILESCc1c(CCCC(=O)O)[nH]c2ccc(F)c(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C20H19ClFNO2/c1-12-17(3-2-4-19(24)25)23-18-10-9-16(22)15(20(12)18)11-13-5-7-14(21)8-6-13/h5-10,23H,2-4,11H2,1H3,(H,24,25)
InChIKeyNIONCOLBZVNQIE-UHFFFAOYSA-N
XLogP5.27
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.83
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3,4-dimethyl-1H-indol-2-yl)butanoic acid
CID 175063966
4-(4-chloro-2,6-difluorophenyl)butanoic acid
CID 117341296
4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid
CID 115218768
2-[8-chloro-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-1H-quinolin-5-yl]acetic acid
CID 68780709
6-(4-fluorophenyl)hexanoic acid
CID 14739735
4-(4-chloro-N-methylanilino)butanoic acid
CID 19918557
4-[4,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid
CID 175395970
6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid
CID 94966413
4-[4-[(2-methylphenyl)methyl]phenyl]butanoic acid
CID 138459303
4-(2-fluoro-5-methylphenyl)butanoic acid
CID 83698985
4-[2-(4-chlorophenyl)ethylamino]butanoic acid
CID 61380549
3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115079130

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl]butanoic acid?
The IUPAC name of 4-[4-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl]butanoic acid (CID 70382660) is 4-[4-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl]butanoic acid.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl]butanoic acid?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl]butanoic acid is Cc1c(CCCC(=O)O)[nH]c2ccc(F)c(Cc3ccc(Cl)cc3)c12.
What is the InChIKey of 4-[4-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl]butanoic acid?
The InChIKey is NIONCOLBZVNQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO2/c1-12-17(3-2-4-19(24)25)23-18-10-9-16(22)15(20(12)18)11-13-5-7-14(21)8-6-13/h5-10,23H,2-4,11H2,1H3,(H,24,25).
What are the key properties of 4-[4-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl]butanoic acid?
4-[4-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl]butanoic acid has a molecular weight of 359.83 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl]butanoic acid is sourced from PubChem (CID 70382660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).