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

C28H29N3O4 — CID 10116182

IUPAC3-(4-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)n2ccc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)cc1
InChIInChI=1S/C28H29N3O4/c1-34-23-8-5-19(6-9-23)26(18-27(32)33)31-15-12-21-17-24(10-11-25(21)31)35-16-13-22-7-4-20-3-2-14-29-28(20)30-22/h4-12,15,17,26H,2-3,13-14,16,18H2,1H3,(H,29,30)(H,32,33)
InChIKeyNXFFLBNDPLJURV-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.09
Rot. Bonds9

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

3-(4-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (PubChem CID 10116182) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
PubChem CID10116182
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name3-(4-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)n2ccc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)cc1
InChIInChI=1S/C28H29N3O4/c1-34-23-8-5-19(6-9-23)26(18-27(32)33)31-15-12-21-17-24(10-11-25(21)31)35-16-13-22-7-4-20-3-2-14-29-28(20)30-22/h4-12,15,17,26H,2-3,13-14,16,18H2,1H3,(H,29,30)(H,32,33)
InChIKeyNXFFLBNDPLJURV-UHFFFAOYSA-N
XLogP5.09
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-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-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (CID 10116182) is 3-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid is COc1ccc(C(CC(=O)O)n2ccc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
The InChIKey is NXFFLBNDPLJURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-34-23-8-5-19(6-9-23)26(18-27(32)33)31-15-12-21-17-24(10-11-25(21)31)35-16-13-22-7-4-20-3-2-14-29-28(20)30-22/h4-12,15,17,26H,2-3,13-14,16,18H2,1H3,(H,29,30)(H,32,33).
What are the key properties of 3-(4-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
3-(4-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid has a molecular weight of 471.56 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 10116182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).