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

C26H26N4O2 — CID 11965389

IUPAC3-pyridin-3-yl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid
SMILESO=C(O)CC(c1cccnc1)n1ccc2c(CCc3ccc4c(n3)NCCC4)cccc21
InChIInChI=1S/C26H26N4O2/c31-25(32)16-24(20-6-2-13-27-17-20)30-15-12-22-18(4-1-7-23(22)30)8-10-21-11-9-19-5-3-14-28-26(19)29-21/h1-2,4,6-7,9,11-13,15,17,24H,3,5,8,10,14,16H2,(H,28,29)(H,31,32)
InChIKeyWWUJBWRZVJNABY-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.64
Rot. Bonds7

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

3-pyridin-3-yl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid (PubChem CID 11965389) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-pyridin-3-yl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-pyridin-3-yl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid
PubChem CID11965389
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name3-pyridin-3-yl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid
SMILESO=C(O)CC(c1cccnc1)n1ccc2c(CCc3ccc4c(n3)NCCC4)cccc21
InChIInChI=1S/C26H26N4O2/c31-25(32)16-24(20-6-2-13-27-17-20)30-15-12-22-18(4-1-7-23(22)30)8-10-21-11-9-19-5-3-14-28-26(19)29-21/h1-2,4,6-7,9,11-13,15,17,24H,3,5,8,10,14,16H2,(H,28,29)(H,31,32)
InChIKeyWWUJBWRZVJNABY-UHFFFAOYSA-N
XLogP4.64
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid?
The IUPAC name of 3-pyridin-3-yl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid (CID 11965389) is 3-pyridin-3-yl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-pyridin-3-yl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-pyridin-3-yl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid is O=C(O)CC(c1cccnc1)n1ccc2c(CCc3ccc4c(n3)NCCC4)cccc21.
What is the InChIKey of 3-pyridin-3-yl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid?
The InChIKey is WWUJBWRZVJNABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c31-25(32)16-24(20-6-2-13-27-17-20)30-15-12-22-18(4-1-7-23(22)30)8-10-21-11-9-19-5-3-14-28-26(19)29-21/h1-2,4,6-7,9,11-13,15,17,24H,3,5,8,10,14,16H2,(H,28,29)(H,31,32).
What are the key properties of 3-pyridin-3-yl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid?
3-pyridin-3-yl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid has a molecular weight of 426.52 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 11965389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).