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

C33H31N3O3 — CID 10118705

IUPAC3-(4-phenylphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccc(-c2ccccc2)cc1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C33H31N3O3/c37-32(38)22-31(25-10-8-24(9-11-25)23-5-2-1-3-6-23)36-19-16-27-21-29(14-15-30(27)36)39-20-17-28-13-12-26-7-4-18-34-33(26)35-28/h1-3,5-6,8-16,19,21,31H,4,7,17-18,20,22H2,(H,34,35)(H,37,38)
InChIKeyXRZOOOHYYLVTTI-UHFFFAOYSA-N
MW517.63 g/mol
LogP6.75
Rot. Bonds9

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

3-(4-phenylphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (PubChem CID 10118705) has the molecular formula C33H31N3O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-(4-phenylphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
PubChem CID10118705
Molecular FormulaC33H31N3O3
Molecular Weight517.63 g/mol
Exact Mass517.24
IUPAC Name3-(4-phenylphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccc(-c2ccccc2)cc1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C33H31N3O3/c37-32(38)22-31(25-10-8-24(9-11-25)23-5-2-1-3-6-23)36-19-16-27-21-29(14-15-30(27)36)39-20-17-28-13-12-26-7-4-18-34-33(26)35-28/h1-3,5-6,8-16,19,21,31H,4,7,17-18,20,22H2,(H,34,35)(H,37,38)
InChIKeyXRZOOOHYYLVTTI-UHFFFAOYSA-N
XLogP6.75
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylphenyl)-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-phenylphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (CID 10118705) is 3-(4-phenylphenyl)-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-phenylphenyl)-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-phenylphenyl)-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(-c2ccccc2)cc1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21.
What is the InChIKey of 3-(4-phenylphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
The InChIKey is XRZOOOHYYLVTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O3/c37-32(38)22-31(25-10-8-24(9-11-25)23-5-2-1-3-6-23)36-19-16-27-21-29(14-15-30(27)36)39-20-17-28-13-12-26-7-4-18-34-33(26)35-28/h1-3,5-6,8-16,19,21,31H,4,7,17-18,20,22H2,(H,34,35)(H,37,38).
What are the key properties of 3-(4-phenylphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
3-(4-phenylphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid has a molecular weight of 517.63 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 10118705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).