3-phenyl-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]propanoic acid

C28H29N3O2 — CID 10160411

IUPAC3-phenyl-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccccc1)n1ccc2cc(CCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C28H29N3O2/c32-27(33)19-26(21-7-2-1-3-8-21)31-17-15-23-18-20(11-14-25(23)31)6-4-10-24-13-12-22-9-5-16-29-28(22)30-24/h1-3,7-8,11-15,17-18,26H,4-6,9-10,16,19H2,(H,29,30)(H,32,33)
InChIKeyNEBGAKBOVCHODI-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.63
Rot. Bonds8

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

3-phenyl-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]propanoic acid (PubChem CID 10160411) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-phenyl-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]propanoic acid
PubChem CID10160411
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name3-phenyl-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccccc1)n1ccc2cc(CCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C28H29N3O2/c32-27(33)19-26(21-7-2-1-3-8-21)31-17-15-23-18-20(11-14-25(23)31)6-4-10-24-13-12-22-9-5-16-29-28(22)30-24/h1-3,7-8,11-15,17-18,26H,4-6,9-10,16,19H2,(H,29,30)(H,32,33)
InChIKeyNEBGAKBOVCHODI-UHFFFAOYSA-N
XLogP5.63
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-phenyl-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]propanoic acid?
The IUPAC name of 3-phenyl-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]propanoic acid (CID 10160411) is 3-phenyl-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-phenyl-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]propanoic acid is O=C(O)CC(c1ccccc1)n1ccc2cc(CCCc3ccc4c(n3)NCCC4)ccc21.
What is the InChIKey of 3-phenyl-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]propanoic acid?
The InChIKey is NEBGAKBOVCHODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c32-27(33)19-26(21-7-2-1-3-8-21)31-17-15-23-18-20(11-14-25(23)31)6-4-10-24-13-12-22-9-5-16-29-28(22)30-24/h1-3,7-8,11-15,17-18,26H,4-6,9-10,16,19H2,(H,29,30)(H,32,33).
What are the key properties of 3-phenyl-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]propanoic acid?
3-phenyl-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]propanoic acid has a molecular weight of 439.56 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 10160411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).