2-methyl-3-[5-[3-(pyridin-2-ylamino)propoxy]indol-1-yl]propanoic acid

C20H23N3O3 — CID 10132765

IUPAC2-methyl-3-[5-[3-(pyridin-2-ylamino)propoxy]indol-1-yl]propanoic acid
SMILESCC(Cn1ccc2cc(OCCCNc3ccccn3)ccc21)C(=O)O
InChIInChI=1S/C20H23N3O3/c1-15(20(24)25)14-23-11-8-16-13-17(6-7-18(16)23)26-12-4-10-22-19-5-2-3-9-21-19/h2-3,5-9,11,13,15H,4,10,12,14H2,1H3,(H,21,22)(H,24,25)
InChIKeyHEKMCUFRMXWTPN-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.64
Rot. Bonds9

About 2-methyl-3-[5-[3-(pyridin-2-ylamino)propoxy]indol-1-yl]propanoic acid

2-methyl-3-[5-[3-(pyridin-2-ylamino)propoxy]indol-1-yl]propanoic acid (PubChem CID 10132765) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-methyl-3-[5-[3-(pyridin-2-ylamino)propoxy]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[5-[3-(pyridin-2-ylamino)propoxy]indol-1-yl]propanoic acid
PubChem CID10132765
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-methyl-3-[5-[3-(pyridin-2-ylamino)propoxy]indol-1-yl]propanoic acid
SMILESCC(Cn1ccc2cc(OCCCNc3ccccn3)ccc21)C(=O)O
InChIInChI=1S/C20H23N3O3/c1-15(20(24)25)14-23-11-8-16-13-17(6-7-18(16)23)26-12-4-10-22-19-5-2-3-9-21-19/h2-3,5-9,11,13,15H,4,10,12,14H2,1H3,(H,21,22)(H,24,25)
InChIKeyHEKMCUFRMXWTPN-UHFFFAOYSA-N
XLogP3.64
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-[3-(pyridin-2-ylamino)propoxy]indol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[5-[3-(pyridin-2-ylamino)propoxy]indol-1-yl]propanoic acid (CID 10132765) is 2-methyl-3-[5-[3-(pyridin-2-ylamino)propoxy]indol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[5-[3-(pyridin-2-ylamino)propoxy]indol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[5-[3-(pyridin-2-ylamino)propoxy]indol-1-yl]propanoic acid is CC(Cn1ccc2cc(OCCCNc3ccccn3)ccc21)C(=O)O.
What is the InChIKey of 2-methyl-3-[5-[3-(pyridin-2-ylamino)propoxy]indol-1-yl]propanoic acid?
The InChIKey is HEKMCUFRMXWTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-15(20(24)25)14-23-11-8-16-13-17(6-7-18(16)23)26-12-4-10-22-19-5-2-3-9-21-19/h2-3,5-9,11,13,15H,4,10,12,14H2,1H3,(H,21,22)(H,24,25).
What are the key properties of 2-methyl-3-[5-[3-(pyridin-2-ylamino)propoxy]indol-1-yl]propanoic acid?
2-methyl-3-[5-[3-(pyridin-2-ylamino)propoxy]indol-1-yl]propanoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-[3-(pyridin-2-ylamino)propoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 10132765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).