3-[4-[(5-fluoro-1,2,2-trimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid

C23H28FNO3 — CID 58566577

IUPAC3-[4-[(5-fluoro-1,2,2-trimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2cc(F)cc3c2N(C)C(C)(C)C3)c1C
InChIInChI=1S/C23H28FNO3/c1-14-15(2)20(8-6-16(14)7-9-21(26)27)28-13-18-11-19(24)10-17-12-23(3,4)25(5)22(17)18/h6,8,10-11H,7,9,12-13H2,1-5H3,(H,26,27)
InChIKeyKDZFBMAZADPATP-UHFFFAOYSA-N
MW385.48 g/mol
LogP4.81
Rot. Bonds6

About 3-[4-[(5-fluoro-1,2,2-trimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[(5-fluoro-1,2,2-trimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 58566577) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is 3-[4-[(5-fluoro-1,2,2-trimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5-fluoro-1,2,2-trimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID58566577
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name3-[4-[(5-fluoro-1,2,2-trimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2cc(F)cc3c2N(C)C(C)(C)C3)c1C
InChIInChI=1S/C23H28FNO3/c1-14-15(2)20(8-6-16(14)7-9-21(26)27)28-13-18-11-19(24)10-17-12-23(3,4)25(5)22(17)18/h6,8,10-11H,7,9,12-13H2,1-5H3,(H,26,27)
InChIKeyKDZFBMAZADPATP-UHFFFAOYSA-N
XLogP4.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-fluoro-1,2,2-trimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(5-fluoro-1,2,2-trimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid (CID 58566577) is 3-[4-[(5-fluoro-1,2,2-trimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(5-fluoro-1,2,2-trimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(5-fluoro-1,2,2-trimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid is Cc1c(CCC(=O)O)ccc(OCc2cc(F)cc3c2N(C)C(C)(C)C3)c1C.
What is the InChIKey of 3-[4-[(5-fluoro-1,2,2-trimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is KDZFBMAZADPATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-14-15(2)20(8-6-16(14)7-9-21(26)27)28-13-18-11-19(24)10-17-12-23(3,4)25(5)22(17)18/h6,8,10-11H,7,9,12-13H2,1-5H3,(H,26,27).
What are the key properties of 3-[4-[(5-fluoro-1,2,2-trimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[(5-fluoro-1,2,2-trimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 385.48 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-fluoro-1,2,2-trimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 58566577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).