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

C31H29N3O3 — CID 10117330

IUPAC3-naphthalen-1-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
SMILESO=C(O)CC(c1cccc2ccccc12)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C31H29N3O3/c35-30(36)20-29(27-9-3-6-21-5-1-2-8-26(21)27)34-17-14-23-19-25(12-13-28(23)34)37-18-15-24-11-10-22-7-4-16-32-31(22)33-24/h1-3,5-6,8-14,17,19,29H,4,7,15-16,18,20H2,(H,32,33)(H,35,36)
InChIKeyFPNJXNHCYRVYBH-UHFFFAOYSA-N
MW491.59 g/mol
LogP6.23
Rot. Bonds8

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

3-naphthalen-1-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (PubChem CID 10117330) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-naphthalen-1-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-1-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
PubChem CID10117330
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Name3-naphthalen-1-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
SMILESO=C(O)CC(c1cccc2ccccc12)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C31H29N3O3/c35-30(36)20-29(27-9-3-6-21-5-1-2-8-26(21)27)34-17-14-23-19-25(12-13-28(23)34)37-18-15-24-11-10-22-7-4-16-32-31(22)33-24/h1-3,5-6,8-14,17,19,29H,4,7,15-16,18,20H2,(H,32,33)(H,35,36)
InChIKeyFPNJXNHCYRVYBH-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-1-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-1-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (CID 10117330) is 3-naphthalen-1-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-1-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-1-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(c1cccc2ccccc12)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21.
What is the InChIKey of 3-naphthalen-1-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
The InChIKey is FPNJXNHCYRVYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3/c35-30(36)20-29(27-9-3-6-21-5-1-2-8-26(21)27)34-17-14-23-19-25(12-13-28(23)34)37-18-15-24-11-10-22-7-4-16-32-31(22)33-24/h1-3,5-6,8-14,17,19,29H,4,7,15-16,18,20H2,(H,32,33)(H,35,36).
What are the key properties of 3-naphthalen-1-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
3-naphthalen-1-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-1-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 10117330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).