3-(5-Methanesulfonyl-pyridin-3-yl)-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid

C27H28N4O5S — CID 10208212

IUPAC3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
SMILESCS(=O)(=O)C1=CN=CC(=C1)C(CC(=O)O)N2C=CC3=C2C=CC(=C3)OCCC4=NC5=C(CCCN5)C=C4
InChIInChI=1S/C27H28N4O5S/c1-37(34,35)23-14-20(16-28-17-23)25(15-26(32)33)31-11-8-19-13-22(6-7-24(19)31)36-12-9-21-5-4-18-3-2-10-29-27(18)30-21/h4-8,11,13-14,16-17,25H,2-3,9-10,12,15H2,1H3,(H,29,30)(H,32,33)
InChIKeyXRFHJLOFJUFLJB-UHFFFAOYSA-N
MW520.60 g/mol
LogP2.90
Rot. Bonds9

About 3-(5-Methanesulfonyl-pyridin-3-yl)-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid

3-(5-Methanesulfonyl-pyridin-3-yl)-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid (PubChem CID 10208212) has the molecular formula C27H28N4O5S and a molecular weight of 520.60 g/mol. Its IUPAC name is 3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-(5-Methanesulfonyl-pyridin-3-yl)-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid
PubChem CID10208212
Molecular FormulaC27H28N4O5S
Molecular Weight520.60 g/mol
Exact Mass520.18
IUPAC Name3-(5-methylsulfonyl-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
SMILESCS(=O)(=O)C1=CN=CC(=C1)C(CC(=O)O)N2C=CC3=C2C=CC(=C3)OCCC4=NC5=C(CCCN5)C=C4
InChIInChI=1S/C27H28N4O5S/c1-37(34,35)23-14-20(16-28-17-23)25(15-26(32)33)31-11-8-19-13-22(6-7-24(19)31)36-12-9-21-5-4-18-3-2-10-29-27(18)30-21/h4-8,11,13-14,16-17,25H,2-3,9-10,12,15H2,1H3,(H,29,30)(H,32,33)
InChIKeyXRFHJLOFJUFLJB-UHFFFAOYSA-N
XLogP2.90
TPSA132.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity883

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(5-Methanesulfonyl-pyridin-3-yl)-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid?
The IUPAC name of 3-(5-Methanesulfonyl-pyridin-3-yl)-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid (CID 10208212) is 3-(5-methylsulfonyl-3-pyridinyl)-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-Methanesulfonyl-pyridin-3-yl)-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid?
The canonical SMILES for 3-(5-Methanesulfonyl-pyridin-3-yl)-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid is CS(=O)(=O)C1=CN=CC(=C1)C(CC(=O)O)N2C=CC3=C2C=CC(=C3)OCCC4=NC5=C(CCCN5)C=C4.
What is the InChIKey of 3-(5-Methanesulfonyl-pyridin-3-yl)-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid?
The InChIKey is XRFHJLOFJUFLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-37(34,35)23-14-20(16-28-17-23)25(15-26(32)33)31-11-8-19-13-22(6-7-24(19)31)36-12-9-21-5-4-18-3-2-10-29-27(18)30-21/h4-8,11,13-14,16-17,25H,2-3,9-10,12,15H2,1H3,(H,29,30)(H,32,33).
What are the key properties of 3-(5-Methanesulfonyl-pyridin-3-yl)-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid?
3-(5-Methanesulfonyl-pyridin-3-yl)-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid has a molecular weight of 520.60 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-Methanesulfonyl-pyridin-3-yl)-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid is sourced from PubChem (CID 10208212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).