3-(4-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid

C27H26FN3O3 — CID 10204795

IUPAC3-(4-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccc(F)cc1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C27H26FN3O3/c28-21-6-3-18(4-7-21)25(17-26(32)33)31-14-11-20-16-23(9-10-24(20)31)34-15-12-22-8-5-19-2-1-13-29-27(19)30-22/h3-11,14,16,25H,1-2,12-13,15,17H2,(H,29,30)(H,32,33)
InChIKeyHWQHXIKXIJDPTP-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.22
Rot. Bonds8

About 3-(4-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid

3-(4-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (PubChem CID 10204795) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
PubChem CID10204795
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name3-(4-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccc(F)cc1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C27H26FN3O3/c28-21-6-3-18(4-7-21)25(17-26(32)33)31-14-11-20-16-23(9-10-24(20)31)34-15-12-22-8-5-19-2-1-13-29-27(19)30-22/h3-11,14,16,25H,1-2,12-13,15,17H2,(H,29,30)(H,32,33)
InChIKeyHWQHXIKXIJDPTP-UHFFFAOYSA-N
XLogP5.22
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (CID 10204795) is 3-(4-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid is O=C(O)CC(c1ccc(F)cc1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21.
What is the InChIKey of 3-(4-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
The InChIKey is HWQHXIKXIJDPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c28-21-6-3-18(4-7-21)25(17-26(32)33)31-14-11-20-16-23(9-10-24(20)31)34-15-12-22-8-5-19-2-1-13-29-27(19)30-22/h3-11,14,16,25H,1-2,12-13,15,17H2,(H,29,30)(H,32,33).
What are the key properties of 3-(4-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
3-(4-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid has a molecular weight of 459.52 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 10204795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).