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

C27H27N3O2 — CID 11842612

IUPAC3-phenyl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccccc1)n1ccc2c(CCc3ccc4c(n3)NCCC4)cccc21
InChIInChI=1S/C27H27N3O2/c31-26(32)18-25(20-6-2-1-3-7-20)30-17-15-23-19(8-4-10-24(23)30)11-13-22-14-12-21-9-5-16-28-27(21)29-22/h1-4,6-8,10,12,14-15,17,25H,5,9,11,13,16,18H2,(H,28,29)(H,31,32)
InChIKeyNIGWPUUZRHIDKJ-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.24
Rot. Bonds7

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

3-phenyl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid (PubChem CID 11842612) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-phenyl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid
PubChem CID11842612
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name3-phenyl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccccc1)n1ccc2c(CCc3ccc4c(n3)NCCC4)cccc21
InChIInChI=1S/C27H27N3O2/c31-26(32)18-25(20-6-2-1-3-7-20)30-17-15-23-19(8-4-10-24(23)30)11-13-22-14-12-21-9-5-16-28-27(21)29-22/h1-4,6-8,10,12,14-15,17,25H,5,9,11,13,16,18H2,(H,28,29)(H,31,32)
InChIKeyNIGWPUUZRHIDKJ-UHFFFAOYSA-N
XLogP5.24
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid?
The IUPAC name of 3-phenyl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid (CID 11842612) is 3-phenyl-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-phenyl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-phenyl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid is O=C(O)CC(c1ccccc1)n1ccc2c(CCc3ccc4c(n3)NCCC4)cccc21.
What is the InChIKey of 3-phenyl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid?
The InChIKey is NIGWPUUZRHIDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c31-26(32)18-25(20-6-2-1-3-7-20)30-17-15-23-19(8-4-10-24(23)30)11-13-22-14-12-21-9-5-16-28-27(21)29-22/h1-4,6-8,10,12,14-15,17,25H,5,9,11,13,16,18H2,(H,28,29)(H,31,32).
What are the key properties of 3-phenyl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid?
3-phenyl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid has a molecular weight of 425.53 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 11842612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).