2-[4-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propoxy]indol-1-yl]acetic acid

C29H28FNO5 — CID 11705832

IUPAC2-[4-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propoxy]indol-1-yl]acetic acid
SMILESCCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1cccc2c1ccn2CC(=O)O
InChIInChI=1S/C29H28FNO5/c1-2-5-21-18-22(29(34)20-8-11-23(30)12-9-20)10-13-26(21)35-16-4-17-36-27-7-3-6-25-24(27)14-15-31(25)19-28(32)33/h3,6-15,18H,2,4-5,16-17,19H2,1H3,(H,32,33)
InChIKeyUSVDKVGSRMENDJ-UHFFFAOYSA-N
MW489.54 g/mol
LogP5.90
Rot. Bonds12

About 2-[4-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propoxy]indol-1-yl]acetic acid

2-[4-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propoxy]indol-1-yl]acetic acid (PubChem CID 11705832) has the molecular formula C29H28FNO5 and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-[4-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propoxy]indol-1-yl]acetic acid
PubChem CID11705832
Molecular FormulaC29H28FNO5
Molecular Weight489.54 g/mol
Exact Mass489.20
IUPAC Name2-[4-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propoxy]indol-1-yl]acetic acid
SMILESCCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1cccc2c1ccn2CC(=O)O
InChIInChI=1S/C29H28FNO5/c1-2-5-21-18-22(29(34)20-8-11-23(30)12-9-20)10-13-26(21)35-16-4-17-36-27-7-3-6-25-24(27)14-15-31(25)19-28(32)33/h3,6-15,18H,2,4-5,16-17,19H2,1H3,(H,32,33)
InChIKeyUSVDKVGSRMENDJ-UHFFFAOYSA-N
XLogP5.90
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.90
H-Bond Donors ≤ 51
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-[4-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propoxy]indol-1-yl]acetic acid (CID 11705832) is 2-[4-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propoxy]indol-1-yl]acetic acid is CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1cccc2c1ccn2CC(=O)O.
What is the InChIKey of 2-[4-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propoxy]indol-1-yl]acetic acid?
The InChIKey is USVDKVGSRMENDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO5/c1-2-5-21-18-22(29(34)20-8-11-23(30)12-9-20)10-13-26(21)35-16-4-17-36-27-7-3-6-25-24(27)14-15-31(25)19-28(32)33/h3,6-15,18H,2,4-5,16-17,19H2,1H3,(H,32,33).
What are the key properties of 2-[4-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propoxy]indol-1-yl]acetic acid?
2-[4-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propoxy]indol-1-yl]acetic acid has a molecular weight of 489.54 g/mol, XLogP of 5.90, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11705832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).