2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid

C33H29ClFNO5 — CID 51039007

IUPAC2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ccc(F)cc2)c2ccc(OCCCOc3cccc(OCc4ccc(Cl)cc4)c3)cc12
InChIInChI=1S/C33H29ClFNO5/c34-26-9-5-24(6-10-26)22-41-29-4-1-3-28(18-29)39-15-2-16-40-30-13-14-32-31(19-30)25(17-33(37)38)21-36(32)20-23-7-11-27(35)12-8-23/h1,3-14,18-19,21H,2,15-17,20,22H2,(H,37,38)
InChIKeyKDMAJXPZGMAVIF-UHFFFAOYSA-N
MW574.05 g/mol
LogP7.54
Rot. Bonds13

About 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid

2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid (PubChem CID 51039007) has the molecular formula C33H29ClFNO5 and a molecular weight of 574.05 g/mol. Its IUPAC name is 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid
PubChem CID51039007
Molecular FormulaC33H29ClFNO5
Molecular Weight574.05 g/mol
Exact Mass573.17
IUPAC Name2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ccc(F)cc2)c2ccc(OCCCOc3cccc(OCc4ccc(Cl)cc4)c3)cc12
InChIInChI=1S/C33H29ClFNO5/c34-26-9-5-24(6-10-26)22-41-29-4-1-3-28(18-29)39-15-2-16-40-30-13-14-32-31(19-30)25(17-33(37)38)21-36(32)20-23-7-11-27(35)12-8-23/h1,3-14,18-19,21H,2,15-17,20,22H2,(H,37,38)
InChIKeyKDMAJXPZGMAVIF-UHFFFAOYSA-N
XLogP7.54
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.05
LogP ≤ 57.54
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-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid (CID 51039007) is 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid is O=C(O)Cc1cn(Cc2ccc(F)cc2)c2ccc(OCCCOc3cccc(OCc4ccc(Cl)cc4)c3)cc12.
What is the InChIKey of 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid?
The InChIKey is KDMAJXPZGMAVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClFNO5/c34-26-9-5-24(6-10-26)22-41-29-4-1-3-28(18-29)39-15-2-16-40-30-13-14-32-31(19-30)25(17-33(37)38)21-36(32)20-23-7-11-27(35)12-8-23/h1,3-14,18-19,21H,2,15-17,20,22H2,(H,37,38).
What are the key properties of 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid?
2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid has a molecular weight of 574.05 g/mol, XLogP of 7.54, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 51039007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).