2-[1-[3-[3-(4-fluorobenzoyl)-1,7-dipropylindol-6-yl]oxypropyl]indol-4-yl]oxy-2-methylpropanoic acid

C36H39FN2O5 — CID 11433376

IUPAC2-[1-[3-[3-(4-fluorobenzoyl)-1,7-dipropylindol-6-yl]oxypropyl]indol-4-yl]oxy-2-methylpropanoic acid
SMILESCCCc1c(OCCCn2ccc3c(OC(C)(C)C(=O)O)cccc32)ccc2c(C(=O)c3ccc(F)cc3)cn(CCC)c12
InChIInChI=1S/C36H39FN2O5/c1-5-9-28-31(17-16-26-29(23-39(19-6-2)33(26)28)34(40)24-12-14-25(37)15-13-24)43-22-8-20-38-21-18-27-30(38)10-7-11-32(27)44-36(3,4)35(41)42/h7,10-18,21,23H,5-6,8-9,19-20,22H2,1-4H3,(H,41,42)
InChIKeyFWTKLIQZNXRELT-UHFFFAOYSA-N
MW598.72 g/mol
LogP8.04
Rot. Bonds14

About 2-[1-[3-[3-(4-fluorobenzoyl)-1,7-dipropylindol-6-yl]oxypropyl]indol-4-yl]oxy-2-methylpropanoic acid

2-[1-[3-[3-(4-fluorobenzoyl)-1,7-dipropylindol-6-yl]oxypropyl]indol-4-yl]oxy-2-methylpropanoic acid (PubChem CID 11433376) has the molecular formula C36H39FN2O5 and a molecular weight of 598.72 g/mol. Its IUPAC name is 2-[1-[3-[3-(4-fluorobenzoyl)-1,7-dipropylindol-6-yl]oxypropyl]indol-4-yl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[3-[3-(4-fluorobenzoyl)-1,7-dipropylindol-6-yl]oxypropyl]indol-4-yl]oxy-2-methylpropanoic acid
PubChem CID11433376
Molecular FormulaC36H39FN2O5
Molecular Weight598.72 g/mol
Exact Mass598.28
IUPAC Name2-[1-[3-[3-(4-fluorobenzoyl)-1,7-dipropylindol-6-yl]oxypropyl]indol-4-yl]oxy-2-methylpropanoic acid
SMILESCCCc1c(OCCCn2ccc3c(OC(C)(C)C(=O)O)cccc32)ccc2c(C(=O)c3ccc(F)cc3)cn(CCC)c12
InChIInChI=1S/C36H39FN2O5/c1-5-9-28-31(17-16-26-29(23-39(19-6-2)33(26)28)34(40)24-12-14-25(37)15-13-24)43-22-8-20-38-21-18-27-30(38)10-7-11-32(27)44-36(3,4)35(41)42/h7,10-18,21,23H,5-6,8-9,19-20,22H2,1-4H3,(H,41,42)
InChIKeyFWTKLIQZNXRELT-UHFFFAOYSA-N
XLogP8.04
TPSA82.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.72
LogP ≤ 58.04
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-[1-[3-[3-(4-fluorobenzoyl)-1,7-dipropylindol-6-yl]oxypropyl]indol-4-yl]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[1-[3-[3-(4-fluorobenzoyl)-1,7-dipropylindol-6-yl]oxypropyl]indol-4-yl]oxy-2-methylpropanoic acid (CID 11433376) is 2-[1-[3-[3-(4-fluorobenzoyl)-1,7-dipropylindol-6-yl]oxypropyl]indol-4-yl]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[3-[3-(4-fluorobenzoyl)-1,7-dipropylindol-6-yl]oxypropyl]indol-4-yl]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[3-[3-(4-fluorobenzoyl)-1,7-dipropylindol-6-yl]oxypropyl]indol-4-yl]oxy-2-methylpropanoic acid is CCCc1c(OCCCn2ccc3c(OC(C)(C)C(=O)O)cccc32)ccc2c(C(=O)c3ccc(F)cc3)cn(CCC)c12.
What is the InChIKey of 2-[1-[3-[3-(4-fluorobenzoyl)-1,7-dipropylindol-6-yl]oxypropyl]indol-4-yl]oxy-2-methylpropanoic acid?
The InChIKey is FWTKLIQZNXRELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN2O5/c1-5-9-28-31(17-16-26-29(23-39(19-6-2)33(26)28)34(40)24-12-14-25(37)15-13-24)43-22-8-20-38-21-18-27-30(38)10-7-11-32(27)44-36(3,4)35(41)42/h7,10-18,21,23H,5-6,8-9,19-20,22H2,1-4H3,(H,41,42).
What are the key properties of 2-[1-[3-[3-(4-fluorobenzoyl)-1,7-dipropylindol-6-yl]oxypropyl]indol-4-yl]oxy-2-methylpropanoic acid?
2-[1-[3-[3-(4-fluorobenzoyl)-1,7-dipropylindol-6-yl]oxypropyl]indol-4-yl]oxy-2-methylpropanoic acid has a molecular weight of 598.72 g/mol, XLogP of 8.04, 14 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)-1,7-dipropylindol-6-yl]oxypropyl]indol-4-yl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 11433376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).