3-[5-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]indol-1-yl]hexanoic acid

C24H28N4O3 — CID 10295657

IUPAC3-[5-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]indol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1ccc2cc(NC(=O)Cc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C24H28N4O3/c1-2-4-20(15-23(30)31)28-12-10-17-13-18(8-9-21(17)28)26-22(29)14-19-7-6-16-5-3-11-25-24(16)27-19/h6-10,12-13,20H,2-5,11,14-15H2,1H3,(H,25,27)(H,26,29)(H,30,31)
InChIKeySSONDDGKHKLNPR-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.39
Rot. Bonds8

About 3-[5-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]indol-1-yl]hexanoic acid

3-[5-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]indol-1-yl]hexanoic acid (PubChem CID 10295657) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[5-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]indol-1-yl]hexanoic acid.

Molecular Properties

Compound Name3-[5-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]indol-1-yl]hexanoic acid
PubChem CID10295657
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name3-[5-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]indol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1ccc2cc(NC(=O)Cc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C24H28N4O3/c1-2-4-20(15-23(30)31)28-12-10-17-13-18(8-9-21(17)28)26-22(29)14-19-7-6-16-5-3-11-25-24(16)27-19/h6-10,12-13,20H,2-5,11,14-15H2,1H3,(H,25,27)(H,26,29)(H,30,31)
InChIKeySSONDDGKHKLNPR-UHFFFAOYSA-N
XLogP4.39
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]indol-1-yl]hexanoic acid?
The IUPAC name of 3-[5-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]indol-1-yl]hexanoic acid (CID 10295657) is 3-[5-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]indol-1-yl]hexanoic acid.
What is the SMILES notation for 3-[5-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]indol-1-yl]hexanoic acid?
The canonical SMILES for 3-[5-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]indol-1-yl]hexanoic acid is CCCC(CC(=O)O)n1ccc2cc(NC(=O)Cc3ccc4c(n3)NCCC4)ccc21.
What is the InChIKey of 3-[5-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]indol-1-yl]hexanoic acid?
The InChIKey is SSONDDGKHKLNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-2-4-20(15-23(30)31)28-12-10-17-13-18(8-9-21(17)28)26-22(29)14-19-7-6-16-5-3-11-25-24(16)27-19/h6-10,12-13,20H,2-5,11,14-15H2,1H3,(H,25,27)(H,26,29)(H,30,31).
What are the key properties of 3-[5-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]indol-1-yl]hexanoic acid?
3-[5-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]indol-1-yl]hexanoic acid has a molecular weight of 420.51 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]amino]indol-1-yl]hexanoic acid is sourced from PubChem (CID 10295657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).