2-[5-[3-[[7-propyl-3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]oxy]propoxy]indol-1-yl]acetic acid

C26H25F3N2O5 — CID 11656305

IUPAC2-[5-[3-[[7-propyl-3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]oxy]propoxy]indol-1-yl]acetic acid
SMILESCCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(=O)C(F)(F)F)c[nH]c12
InChIInChI=1S/C26H25F3N2O5/c1-2-4-19-22(8-6-18-20(14-30-24(18)19)25(34)26(27,28)29)36-12-3-11-35-17-5-7-21-16(13-17)9-10-31(21)15-23(32)33/h5-10,13-14,30H,2-4,11-12,15H2,1H3,(H,32,33)
InChIKeyGHGWDIVXERLYFN-UHFFFAOYSA-N
MW502.49 g/mol
LogP5.75
Rot. Bonds11

About 2-[5-[3-[[7-propyl-3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]oxy]propoxy]indol-1-yl]acetic acid

2-[5-[3-[[7-propyl-3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]oxy]propoxy]indol-1-yl]acetic acid (PubChem CID 11656305) has the molecular formula C26H25F3N2O5 and a molecular weight of 502.49 g/mol. Its IUPAC name is 2-[5-[3-[[7-propyl-3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]oxy]propoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[[7-propyl-3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]oxy]propoxy]indol-1-yl]acetic acid
PubChem CID11656305
Molecular FormulaC26H25F3N2O5
Molecular Weight502.49 g/mol
Exact Mass502.17
IUPAC Name2-[5-[3-[[7-propyl-3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]oxy]propoxy]indol-1-yl]acetic acid
SMILESCCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(=O)C(F)(F)F)c[nH]c12
InChIInChI=1S/C26H25F3N2O5/c1-2-4-19-22(8-6-18-20(14-30-24(18)19)25(34)26(27,28)29)36-12-3-11-35-17-5-7-21-16(13-17)9-10-31(21)15-23(32)33/h5-10,13-14,30H,2-4,11-12,15H2,1H3,(H,32,33)
InChIKeyGHGWDIVXERLYFN-UHFFFAOYSA-N
XLogP5.75
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 55.75
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-[5-[3-[[7-propyl-3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]oxy]propoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[3-[[7-propyl-3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]oxy]propoxy]indol-1-yl]acetic acid (CID 11656305) is 2-[5-[3-[[7-propyl-3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]oxy]propoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[[7-propyl-3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]oxy]propoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[[7-propyl-3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]oxy]propoxy]indol-1-yl]acetic acid is CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(=O)C(F)(F)F)c[nH]c12.
What is the InChIKey of 2-[5-[3-[[7-propyl-3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]oxy]propoxy]indol-1-yl]acetic acid?
The InChIKey is GHGWDIVXERLYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O5/c1-2-4-19-22(8-6-18-20(14-30-24(18)19)25(34)26(27,28)29)36-12-3-11-35-17-5-7-21-16(13-17)9-10-31(21)15-23(32)33/h5-10,13-14,30H,2-4,11-12,15H2,1H3,(H,32,33).
What are the key properties of 2-[5-[3-[[7-propyl-3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]oxy]propoxy]indol-1-yl]acetic acid?
2-[5-[3-[[7-propyl-3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]oxy]propoxy]indol-1-yl]acetic acid has a molecular weight of 502.49 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[[7-propyl-3-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]oxy]propoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11656305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).