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

C31H29N3O3 — CID 10117329

IUPAC3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccc2ccccc2c1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C31H29N3O3/c35-30(36)20-29(24-8-7-21-4-1-2-5-23(21)18-24)34-16-13-25-19-27(11-12-28(25)34)37-17-14-26-10-9-22-6-3-15-32-31(22)33-26/h1-2,4-5,7-13,16,18-19,29H,3,6,14-15,17,20H2,(H,32,33)(H,35,36)
InChIKeyXRPKOLQKHDETDG-UHFFFAOYSA-N
MW491.59 g/mol
LogP6.23
Rot. Bonds8

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

3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (PubChem CID 10117329) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
PubChem CID10117329
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Name3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccc2ccccc2c1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C31H29N3O3/c35-30(36)20-29(24-8-7-21-4-1-2-5-23(21)18-24)34-16-13-25-19-27(11-12-28(25)34)37-17-14-26-10-9-22-6-3-15-32-31(22)33-26/h1-2,4-5,7-13,16,18-19,29H,3,6,14-15,17,20H2,(H,32,33)(H,35,36)
InChIKeyXRPKOLQKHDETDG-UHFFFAOYSA-N
XLogP6.23
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
The IUPAC name of 3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (CID 10117329) is 3-naphthalen-2-yl-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-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
The canonical SMILES for 3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid is O=C(O)CC(c1ccc2ccccc2c1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21.
What is the InChIKey of 3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
The InChIKey is XRPKOLQKHDETDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3/c35-30(36)20-29(24-8-7-21-4-1-2-5-23(21)18-24)34-16-13-25-19-27(11-12-28(25)34)37-17-14-26-10-9-22-6-3-15-32-31(22)33-26/h1-2,4-5,7-13,16,18-19,29H,3,6,14-15,17,20H2,(H,32,33)(H,35,36).
What are the key properties of 3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid has a molecular weight of 491.59 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 10117329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).