2-[5-[3-[benzyl-(5-methylpyrimidin-2-yl)amino]propoxy]-1-methylindol-3-yl]acetic acid

C26H28N4O3 — CID 11259336

IUPAC2-[5-[3-[benzyl-(5-methylpyrimidin-2-yl)amino]propoxy]-1-methylindol-3-yl]acetic acid
SMILESCc1cnc(N(CCCOc2ccc3c(c2)c(CC(=O)O)cn3C)Cc2ccccc2)nc1
InChIInChI=1S/C26H28N4O3/c1-19-15-27-26(28-16-19)30(17-20-7-4-3-5-8-20)11-6-12-33-22-9-10-24-23(14-22)21(13-25(31)32)18-29(24)2/h3-5,7-10,14-16,18H,6,11-13,17H2,1-2H3,(H,31,32)
InChIKeyJPTGCIQJJCVSGM-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.38
Rot. Bonds10

About 2-[5-[3-[benzyl-(5-methylpyrimidin-2-yl)amino]propoxy]-1-methylindol-3-yl]acetic acid

2-[5-[3-[benzyl-(5-methylpyrimidin-2-yl)amino]propoxy]-1-methylindol-3-yl]acetic acid (PubChem CID 11259336) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[5-[3-[benzyl-(5-methylpyrimidin-2-yl)amino]propoxy]-1-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[benzyl-(5-methylpyrimidin-2-yl)amino]propoxy]-1-methylindol-3-yl]acetic acid
PubChem CID11259336
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name2-[5-[3-[benzyl-(5-methylpyrimidin-2-yl)amino]propoxy]-1-methylindol-3-yl]acetic acid
SMILESCc1cnc(N(CCCOc2ccc3c(c2)c(CC(=O)O)cn3C)Cc2ccccc2)nc1
InChIInChI=1S/C26H28N4O3/c1-19-15-27-26(28-16-19)30(17-20-7-4-3-5-8-20)11-6-12-33-22-9-10-24-23(14-22)21(13-25(31)32)18-29(24)2/h3-5,7-10,14-16,18H,6,11-13,17H2,1-2H3,(H,31,32)
InChIKeyJPTGCIQJJCVSGM-UHFFFAOYSA-N
XLogP4.38
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-[3-[benzyl-(5-methylpyrimidin-2-yl)amino]propoxy]-1-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[5-[3-[benzyl-(5-methylpyrimidin-2-yl)amino]propoxy]-1-methylindol-3-yl]acetic acid (CID 11259336) is 2-[5-[3-[benzyl-(5-methylpyrimidin-2-yl)amino]propoxy]-1-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[benzyl-(5-methylpyrimidin-2-yl)amino]propoxy]-1-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[benzyl-(5-methylpyrimidin-2-yl)amino]propoxy]-1-methylindol-3-yl]acetic acid is Cc1cnc(N(CCCOc2ccc3c(c2)c(CC(=O)O)cn3C)Cc2ccccc2)nc1.
What is the InChIKey of 2-[5-[3-[benzyl-(5-methylpyrimidin-2-yl)amino]propoxy]-1-methylindol-3-yl]acetic acid?
The InChIKey is JPTGCIQJJCVSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-19-15-27-26(28-16-19)30(17-20-7-4-3-5-8-20)11-6-12-33-22-9-10-24-23(14-22)21(13-25(31)32)18-29(24)2/h3-5,7-10,14-16,18H,6,11-13,17H2,1-2H3,(H,31,32).
What are the key properties of 2-[5-[3-[benzyl-(5-methylpyrimidin-2-yl)amino]propoxy]-1-methylindol-3-yl]acetic acid?
2-[5-[3-[benzyl-(5-methylpyrimidin-2-yl)amino]propoxy]-1-methylindol-3-yl]acetic acid has a molecular weight of 444.54 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[benzyl-(5-methylpyrimidin-2-yl)amino]propoxy]-1-methylindol-3-yl]acetic acid is sourced from PubChem (CID 11259336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).