4-[2-[[(E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid

C29H27FN2O4 — CID 10096915

IUPAC4-[2-[[(E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
SMILESC/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C29H27FN2O4/c1-20(17-28(33)31-25-5-2-3-6-27(25)36-16-4-7-29(34)35)22-10-13-26-23(18-22)14-15-32(26)19-21-8-11-24(30)12-9-21/h2-3,5-6,8-15,17-18H,4,7,16,19H2,1H3,(H,31,33)(H,34,35)/b20-17+
InChIKeyLONHLNACZJJTGZ-LVZFUZTISA-N
MW486.54 g/mol
LogP6.11
Rot. Bonds10

About 4-[2-[[(E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid

4-[2-[[(E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid (PubChem CID 10096915) has the molecular formula C29H27FN2O4 and a molecular weight of 486.54 g/mol. Its IUPAC name is 4-[2-[[(E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
PubChem CID10096915
Molecular FormulaC29H27FN2O4
Molecular Weight486.54 g/mol
Exact Mass486.20
IUPAC Name4-[2-[[(E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
SMILESC/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C29H27FN2O4/c1-20(17-28(33)31-25-5-2-3-6-27(25)36-16-4-7-29(34)35)22-10-13-26-23(18-22)14-15-32(26)19-21-8-11-24(30)12-9-21/h2-3,5-6,8-15,17-18H,4,7,16,19H2,1H3,(H,31,33)(H,34,35)/b20-17+
InChIKeyLONHLNACZJJTGZ-LVZFUZTISA-N
XLogP6.11
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[(E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid (CID 10096915) is 4-[2-[[(E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[(E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[(E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid is C/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2Cc2ccc(F)cc2)c1.
What is the InChIKey of 4-[2-[[(E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?
The InChIKey is LONHLNACZJJTGZ-LVZFUZTISA-N. The full InChI is InChI=1S/C29H27FN2O4/c1-20(17-28(33)31-25-5-2-3-6-27(25)36-16-4-7-29(34)35)22-10-13-26-23(18-22)14-15-32(26)19-21-8-11-24(30)12-9-21/h2-3,5-6,8-15,17-18H,4,7,16,19H2,1H3,(H,31,33)(H,34,35)/b20-17+.
What are the key properties of 4-[2-[[(E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?
4-[2-[[(E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid has a molecular weight of 486.54 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 10096915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).