3-[4-[[7-chloro-1-(4-fluorophenyl)indol-6-yl]methylamino]phenyl]propanoic acid

C24H20ClFN2O2 — CID 75202124

IUPAC3-[4-[[7-chloro-1-(4-fluorophenyl)indol-6-yl]methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ccc3ccn(-c4ccc(F)cc4)c3c2Cl)cc1
InChIInChI=1S/C24H20ClFN2O2/c25-23-18(15-27-20-8-1-16(2-9-20)3-12-22(29)30)5-4-17-13-14-28(24(17)23)21-10-6-19(26)7-11-21/h1-2,4-11,13-14,27H,3,12,15H2,(H,29,30)
InChIKeyOYYHOYITUKJDDO-UHFFFAOYSA-N
MW422.89 g/mol
LogP6.05
Rot. Bonds7

About 3-[4-[[7-chloro-1-(4-fluorophenyl)indol-6-yl]methylamino]phenyl]propanoic acid

3-[4-[[7-chloro-1-(4-fluorophenyl)indol-6-yl]methylamino]phenyl]propanoic acid (PubChem CID 75202124) has the molecular formula C24H20ClFN2O2 and a molecular weight of 422.89 g/mol. Its IUPAC name is 3-[4-[[7-chloro-1-(4-fluorophenyl)indol-6-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[7-chloro-1-(4-fluorophenyl)indol-6-yl]methylamino]phenyl]propanoic acid
PubChem CID75202124
Molecular FormulaC24H20ClFN2O2
Molecular Weight422.89 g/mol
Exact Mass422.12
IUPAC Name3-[4-[[7-chloro-1-(4-fluorophenyl)indol-6-yl]methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ccc3ccn(-c4ccc(F)cc4)c3c2Cl)cc1
InChIInChI=1S/C24H20ClFN2O2/c25-23-18(15-27-20-8-1-16(2-9-20)3-12-22(29)30)5-4-17-13-14-28(24(17)23)21-10-6-19(26)7-11-21/h1-2,4-11,13-14,27H,3,12,15H2,(H,29,30)
InChIKeyOYYHOYITUKJDDO-UHFFFAOYSA-N
XLogP6.05
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.89
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[7-chloro-1-(4-fluorophenyl)indol-6-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[7-chloro-1-(4-fluorophenyl)indol-6-yl]methylamino]phenyl]propanoic acid (CID 75202124) is 3-[4-[[7-chloro-1-(4-fluorophenyl)indol-6-yl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[7-chloro-1-(4-fluorophenyl)indol-6-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[7-chloro-1-(4-fluorophenyl)indol-6-yl]methylamino]phenyl]propanoic acid is O=C(O)CCc1ccc(NCc2ccc3ccn(-c4ccc(F)cc4)c3c2Cl)cc1.
What is the InChIKey of 3-[4-[[7-chloro-1-(4-fluorophenyl)indol-6-yl]methylamino]phenyl]propanoic acid?
The InChIKey is OYYHOYITUKJDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O2/c25-23-18(15-27-20-8-1-16(2-9-20)3-12-22(29)30)5-4-17-13-14-28(24(17)23)21-10-6-19(26)7-11-21/h1-2,4-11,13-14,27H,3,12,15H2,(H,29,30).
What are the key properties of 3-[4-[[7-chloro-1-(4-fluorophenyl)indol-6-yl]methylamino]phenyl]propanoic acid?
3-[4-[[7-chloro-1-(4-fluorophenyl)indol-6-yl]methylamino]phenyl]propanoic acid has a molecular weight of 422.89 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[7-chloro-1-(4-fluorophenyl)indol-6-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 75202124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).