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

C27H26ClN3O3 — CID 10227414

IUPAC3-(3-chlorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
SMILESO=C(O)CC(c1cccc(Cl)c1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C27H26ClN3O3/c28-21-5-1-3-19(15-21)25(17-26(32)33)31-13-10-20-16-23(8-9-24(20)31)34-14-11-22-7-6-18-4-2-12-29-27(18)30-22/h1,3,5-10,13,15-16,25H,2,4,11-12,14,17H2,(H,29,30)(H,32,33)
InChIKeyYRCDKPLXZYFHKS-UHFFFAOYSA-N
MW475.98 g/mol
LogP5.73
Rot. Bonds8

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

3-(3-chlorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (PubChem CID 10227414) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
PubChem CID10227414
Molecular FormulaC27H26ClN3O3
Molecular Weight475.98 g/mol
Exact Mass475.17
IUPAC Name3-(3-chlorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
SMILESO=C(O)CC(c1cccc(Cl)c1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C27H26ClN3O3/c28-21-5-1-3-19(15-21)25(17-26(32)33)31-13-10-20-16-23(8-9-24(20)31)34-14-11-22-7-6-18-4-2-12-29-27(18)30-22/h1,3,5-10,13,15-16,25H,2,4,11-12,14,17H2,(H,29,30)(H,32,33)
InChIKeyYRCDKPLXZYFHKS-UHFFFAOYSA-N
XLogP5.73
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
The IUPAC name of 3-(3-chlorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (CID 10227414) is 3-(3-chlorophenyl)-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-(3-chlorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
The canonical SMILES for 3-(3-chlorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid is O=C(O)CC(c1cccc(Cl)c1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21.
What is the InChIKey of 3-(3-chlorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
The InChIKey is YRCDKPLXZYFHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c28-21-5-1-3-19(15-21)25(17-26(32)33)31-13-10-20-16-23(8-9-24(20)31)34-14-11-22-7-6-18-4-2-12-29-27(18)30-22/h1,3,5-10,13,15-16,25H,2,4,11-12,14,17H2,(H,29,30)(H,32,33).
What are the key properties of 3-(3-chlorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid?
3-(3-chlorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid has a molecular weight of 475.98 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 10227414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).