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

C24H20ClFN2O2 — CID 90132912

IUPAC3-[4-[[(7-chloro-1H-indol-6-yl)-(4-fluorophenyl)methyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(c2ccc(F)cc2)c2ccc3cc[nH]c3c2Cl)cc1
InChIInChI=1S/C24H20ClFN2O2/c25-22-20(11-6-17-13-14-27-24(17)22)23(16-4-7-18(26)8-5-16)28-19-9-1-15(2-10-19)3-12-21(29)30/h1-2,4-11,13-14,23,27-28H,3,12H2,(H,29,30)
InChIKeyRSOULGDJPUJQBP-UHFFFAOYSA-N
MW422.89 g/mol
LogP6.18
Rot. Bonds7

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

3-[4-[[(7-chloro-1H-indol-6-yl)-(4-fluorophenyl)methyl]amino]phenyl]propanoic acid (PubChem CID 90132912) has the molecular formula C24H20ClFN2O2 and a molecular weight of 422.89 g/mol. Its IUPAC name is 3-[4-[[(7-chloro-1H-indol-6-yl)-(4-fluorophenyl)methyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(7-chloro-1H-indol-6-yl)-(4-fluorophenyl)methyl]amino]phenyl]propanoic acid
PubChem CID90132912
Molecular FormulaC24H20ClFN2O2
Molecular Weight422.89 g/mol
Exact Mass422.12
IUPAC Name3-[4-[[(7-chloro-1H-indol-6-yl)-(4-fluorophenyl)methyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(c2ccc(F)cc2)c2ccc3cc[nH]c3c2Cl)cc1
InChIInChI=1S/C24H20ClFN2O2/c25-22-20(11-6-17-13-14-27-24(17)22)23(16-4-7-18(26)8-5-16)28-19-9-1-15(2-10-19)3-12-21(29)30/h1-2,4-11,13-14,23,27-28H,3,12H2,(H,29,30)
InChIKeyRSOULGDJPUJQBP-UHFFFAOYSA-N
XLogP6.18
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.89
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(7-chloro-1H-indol-6-yl)-(4-fluorophenyl)methyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[(7-chloro-1H-indol-6-yl)-(4-fluorophenyl)methyl]amino]phenyl]propanoic acid (CID 90132912) is 3-[4-[[(7-chloro-1H-indol-6-yl)-(4-fluorophenyl)methyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[(7-chloro-1H-indol-6-yl)-(4-fluorophenyl)methyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[(7-chloro-1H-indol-6-yl)-(4-fluorophenyl)methyl]amino]phenyl]propanoic acid is O=C(O)CCc1ccc(NC(c2ccc(F)cc2)c2ccc3cc[nH]c3c2Cl)cc1.
What is the InChIKey of 3-[4-[[(7-chloro-1H-indol-6-yl)-(4-fluorophenyl)methyl]amino]phenyl]propanoic acid?
The InChIKey is RSOULGDJPUJQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O2/c25-22-20(11-6-17-13-14-27-24(17)22)23(16-4-7-18(26)8-5-16)28-19-9-1-15(2-10-19)3-12-21(29)30/h1-2,4-11,13-14,23,27-28H,3,12H2,(H,29,30).
What are the key properties of 3-[4-[[(7-chloro-1H-indol-6-yl)-(4-fluorophenyl)methyl]amino]phenyl]propanoic acid?
3-[4-[[(7-chloro-1H-indol-6-yl)-(4-fluorophenyl)methyl]amino]phenyl]propanoic acid has a molecular weight of 422.89 g/mol, XLogP of 6.18, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(7-chloro-1H-indol-6-yl)-(4-fluorophenyl)methyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 90132912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).