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

C21H23N3O3 — CID 10109428

IUPAC3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C21H23N3O3/c25-20(26)8-12-24-11-7-16-14-18(5-6-19(16)24)27-13-9-17-4-3-15-2-1-10-22-21(15)23-17/h3-7,11,14H,1-2,8-10,12-13H2,(H,22,23)(H,25,26)
InChIKeyGYTCJTUMBCVRAA-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.49
Rot. Bonds7

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

3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (PubChem CID 10109428) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
PubChem CID10109428
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C21H23N3O3/c25-20(26)8-12-24-11-7-16-14-18(5-6-19(16)24)27-13-9-17-4-3-15-2-1-10-22-21(15)23-17/h3-7,11,14H,1-2,8-10,12-13H2,(H,22,23)(H,25,26)
InChIKeyGYTCJTUMBCVRAA-UHFFFAOYSA-N
XLogP3.49
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (CID 10109428) is 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-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid is O=C(O)CCn1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21.
What is the InChIKey of 3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
The InChIKey is GYTCJTUMBCVRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-20(26)8-12-24-11-7-16-14-18(5-6-19(16)24)27-13-9-17-4-3-15-2-1-10-22-21(15)23-17/h3-7,11,14H,1-2,8-10,12-13H2,(H,22,23)(H,25,26).
What are the key properties of 3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid has a molecular weight of 365.43 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 10109428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).