2-[1-[3-[[3-(4-fluorobenzoyl)-7-propyl-1H-indol-6-yl]oxy]propyl]indol-4-yl]oxy-2-methylpropanoic acid

C33H33FN2O5 — CID 11272908

IUPAC2-[1-[3-[[3-(4-fluorobenzoyl)-7-propyl-1H-indol-6-yl]oxy]propyl]indol-4-yl]oxy-2-methylpropanoic acid
SMILESCCCc1c(OCCCn2ccc3c(OC(C)(C)C(=O)O)cccc32)ccc2c(C(=O)c3ccc(F)cc3)c[nH]c12
InChIInChI=1S/C33H33FN2O5/c1-4-7-25-28(15-14-23-26(20-35-30(23)25)31(37)21-10-12-22(34)13-11-21)40-19-6-17-36-18-16-24-27(36)8-5-9-29(24)41-33(2,3)32(38)39/h5,8-16,18,20,35H,4,6-7,17,19H2,1-3H3,(H,38,39)
InChIKeyBPCPYOUOBWDGHE-UHFFFAOYSA-N
MW556.63 g/mol
LogP7.16
Rot. Bonds12

About 2-[1-[3-[[3-(4-fluorobenzoyl)-7-propyl-1H-indol-6-yl]oxy]propyl]indol-4-yl]oxy-2-methylpropanoic acid

2-[1-[3-[[3-(4-fluorobenzoyl)-7-propyl-1H-indol-6-yl]oxy]propyl]indol-4-yl]oxy-2-methylpropanoic acid (PubChem CID 11272908) has the molecular formula C33H33FN2O5 and a molecular weight of 556.63 g/mol. Its IUPAC name is 2-[1-[3-[[3-(4-fluorobenzoyl)-7-propyl-1H-indol-6-yl]oxy]propyl]indol-4-yl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[3-[[3-(4-fluorobenzoyl)-7-propyl-1H-indol-6-yl]oxy]propyl]indol-4-yl]oxy-2-methylpropanoic acid
PubChem CID11272908
Molecular FormulaC33H33FN2O5
Molecular Weight556.63 g/mol
Exact Mass556.24
IUPAC Name2-[1-[3-[[3-(4-fluorobenzoyl)-7-propyl-1H-indol-6-yl]oxy]propyl]indol-4-yl]oxy-2-methylpropanoic acid
SMILESCCCc1c(OCCCn2ccc3c(OC(C)(C)C(=O)O)cccc32)ccc2c(C(=O)c3ccc(F)cc3)c[nH]c12
InChIInChI=1S/C33H33FN2O5/c1-4-7-25-28(15-14-23-26(20-35-30(23)25)31(37)21-10-12-22(34)13-11-21)40-19-6-17-36-18-16-24-27(36)8-5-9-29(24)41-33(2,3)32(38)39/h5,8-16,18,20,35H,4,6-7,17,19H2,1-3H3,(H,38,39)
InChIKeyBPCPYOUOBWDGHE-UHFFFAOYSA-N
XLogP7.16
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 57.16
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-[1-[3-[[3-(4-fluorobenzoyl)-7-propyl-1H-indol-6-yl]oxy]propyl]indol-4-yl]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[1-[3-[[3-(4-fluorobenzoyl)-7-propyl-1H-indol-6-yl]oxy]propyl]indol-4-yl]oxy-2-methylpropanoic acid (CID 11272908) is 2-[1-[3-[[3-(4-fluorobenzoyl)-7-propyl-1H-indol-6-yl]oxy]propyl]indol-4-yl]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[3-[[3-(4-fluorobenzoyl)-7-propyl-1H-indol-6-yl]oxy]propyl]indol-4-yl]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[3-[[3-(4-fluorobenzoyl)-7-propyl-1H-indol-6-yl]oxy]propyl]indol-4-yl]oxy-2-methylpropanoic acid is CCCc1c(OCCCn2ccc3c(OC(C)(C)C(=O)O)cccc32)ccc2c(C(=O)c3ccc(F)cc3)c[nH]c12.
What is the InChIKey of 2-[1-[3-[[3-(4-fluorobenzoyl)-7-propyl-1H-indol-6-yl]oxy]propyl]indol-4-yl]oxy-2-methylpropanoic acid?
The InChIKey is BPCPYOUOBWDGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN2O5/c1-4-7-25-28(15-14-23-26(20-35-30(23)25)31(37)21-10-12-22(34)13-11-21)40-19-6-17-36-18-16-24-27(36)8-5-9-29(24)41-33(2,3)32(38)39/h5,8-16,18,20,35H,4,6-7,17,19H2,1-3H3,(H,38,39).
What are the key properties of 2-[1-[3-[[3-(4-fluorobenzoyl)-7-propyl-1H-indol-6-yl]oxy]propyl]indol-4-yl]oxy-2-methylpropanoic acid?
2-[1-[3-[[3-(4-fluorobenzoyl)-7-propyl-1H-indol-6-yl]oxy]propyl]indol-4-yl]oxy-2-methylpropanoic acid has a molecular weight of 556.63 g/mol, XLogP of 7.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[[3-(4-fluorobenzoyl)-7-propyl-1H-indol-6-yl]oxy]propyl]indol-4-yl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 11272908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).