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

C25H31N3O2 — CID 10201323

IUPAC3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1ccc2cc(CCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C25H31N3O2/c1-2-5-22(17-24(29)30)28-15-13-20-16-18(9-12-23(20)28)6-3-8-21-11-10-19-7-4-14-26-25(19)27-21/h9-13,15-16,22H,2-8,14,17H2,1H3,(H,26,27)(H,29,30)
InChIKeyVSFAIECXEAWEDM-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.39
Rot. Bonds9

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

3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]hexanoic acid (PubChem CID 10201323) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]hexanoic acid.

Molecular Properties

Compound Name3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]hexanoic acid
PubChem CID10201323
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1ccc2cc(CCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C25H31N3O2/c1-2-5-22(17-24(29)30)28-15-13-20-16-18(9-12-23(20)28)6-3-8-21-11-10-19-7-4-14-26-25(19)27-21/h9-13,15-16,22H,2-8,14,17H2,1H3,(H,26,27)(H,29,30)
InChIKeyVSFAIECXEAWEDM-UHFFFAOYSA-N
XLogP5.39
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 10160411
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CID 10295657
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CID 10320601
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CID 11965462
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CID 15749832
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CID 15749833
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CID 24894503
CID 24894503

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]hexanoic acid?
The IUPAC name of 3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]hexanoic acid (CID 10201323) is 3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]hexanoic acid.
What is the SMILES notation for 3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]hexanoic acid?
The canonical SMILES for 3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]hexanoic acid is CCCC(CC(=O)O)n1ccc2cc(CCCc3ccc4c(n3)NCCC4)ccc21.
What is the InChIKey of 3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]hexanoic acid?
The InChIKey is VSFAIECXEAWEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-2-5-22(17-24(29)30)28-15-13-20-16-18(9-12-23(20)28)6-3-8-21-11-10-19-7-4-14-26-25(19)27-21/h9-13,15-16,22H,2-8,14,17H2,1H3,(H,26,27)(H,29,30).
What are the key properties of 3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]hexanoic acid?
3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]hexanoic acid has a molecular weight of 405.54 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indol-1-yl]hexanoic acid is sourced from PubChem (CID 10201323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).