2-[1-[3-[3-(4-fluorobenzoyl)-6-propoxyindol-1-yl]propyl]indol-4-yl]oxy-2-methylpropanoic acid

C33H33FN2O5 — CID 11272909

IUPAC2-[1-[3-[3-(4-fluorobenzoyl)-6-propoxyindol-1-yl]propyl]indol-4-yl]oxy-2-methylpropanoic acid
SMILESCCCOc1ccc2c(C(=O)c3ccc(F)cc3)cn(CCCn3ccc4c(OC(C)(C)C(=O)O)cccc43)c2c1
InChIInChI=1S/C33H33FN2O5/c1-4-19-40-24-13-14-25-27(31(37)22-9-11-23(34)12-10-22)21-36(29(25)20-24)17-6-16-35-18-15-26-28(35)7-5-8-30(26)41-33(2,3)32(38)39/h5,7-15,18,20-21H,4,6,16-17,19H2,1-3H3,(H,38,39)
InChIKeyBEPNZFRVXRLBKU-UHFFFAOYSA-N
MW556.63 g/mol
LogP7.09
Rot. Bonds12

About 2-[1-[3-[3-(4-fluorobenzoyl)-6-propoxyindol-1-yl]propyl]indol-4-yl]oxy-2-methylpropanoic acid

2-[1-[3-[3-(4-fluorobenzoyl)-6-propoxyindol-1-yl]propyl]indol-4-yl]oxy-2-methylpropanoic acid (PubChem CID 11272909) has the molecular formula C33H33FN2O5 and a molecular weight of 556.63 g/mol. Its IUPAC name is 2-[1-[3-[3-(4-fluorobenzoyl)-6-propoxyindol-1-yl]propyl]indol-4-yl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[3-[3-(4-fluorobenzoyl)-6-propoxyindol-1-yl]propyl]indol-4-yl]oxy-2-methylpropanoic acid
PubChem CID11272909
Molecular FormulaC33H33FN2O5
Molecular Weight556.63 g/mol
Exact Mass556.24
IUPAC Name2-[1-[3-[3-(4-fluorobenzoyl)-6-propoxyindol-1-yl]propyl]indol-4-yl]oxy-2-methylpropanoic acid
SMILESCCCOc1ccc2c(C(=O)c3ccc(F)cc3)cn(CCCn3ccc4c(OC(C)(C)C(=O)O)cccc43)c2c1
InChIInChI=1S/C33H33FN2O5/c1-4-19-40-24-13-14-25-27(31(37)22-9-11-23(34)12-10-22)21-36(29(25)20-24)17-6-16-35-18-15-26-28(35)7-5-8-30(26)41-33(2,3)32(38)39/h5,7-15,18,20-21H,4,6,16-17,19H2,1-3H3,(H,38,39)
InChIKeyBEPNZFRVXRLBKU-UHFFFAOYSA-N
XLogP7.09
TPSA82.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[3-(4-fluorobenzoyl)-6-propoxyindol-1-yl]propyl]indol-4-yl]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[1-[3-[3-(4-fluorobenzoyl)-6-propoxyindol-1-yl]propyl]indol-4-yl]oxy-2-methylpropanoic acid (CID 11272909) is 2-[1-[3-[3-(4-fluorobenzoyl)-6-propoxyindol-1-yl]propyl]indol-4-yl]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[3-[3-(4-fluorobenzoyl)-6-propoxyindol-1-yl]propyl]indol-4-yl]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[3-[3-(4-fluorobenzoyl)-6-propoxyindol-1-yl]propyl]indol-4-yl]oxy-2-methylpropanoic acid is CCCOc1ccc2c(C(=O)c3ccc(F)cc3)cn(CCCn3ccc4c(OC(C)(C)C(=O)O)cccc43)c2c1.
What is the InChIKey of 2-[1-[3-[3-(4-fluorobenzoyl)-6-propoxyindol-1-yl]propyl]indol-4-yl]oxy-2-methylpropanoic acid?
The InChIKey is BEPNZFRVXRLBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN2O5/c1-4-19-40-24-13-14-25-27(31(37)22-9-11-23(34)12-10-22)21-36(29(25)20-24)17-6-16-35-18-15-26-28(35)7-5-8-30(26)41-33(2,3)32(38)39/h5,7-15,18,20-21H,4,6,16-17,19H2,1-3H3,(H,38,39).
What are the key properties of 2-[1-[3-[3-(4-fluorobenzoyl)-6-propoxyindol-1-yl]propyl]indol-4-yl]oxy-2-methylpropanoic acid?
2-[1-[3-[3-(4-fluorobenzoyl)-6-propoxyindol-1-yl]propyl]indol-4-yl]oxy-2-methylpropanoic acid has a molecular weight of 556.63 g/mol, XLogP of 7.09, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[3-(4-fluorobenzoyl)-6-propoxyindol-1-yl]propyl]indol-4-yl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 11272909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).