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

C30H27F3N2O4 — CID 10459819

IUPAC4-[2-[[(E)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
SMILESC/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C30H27F3N2O4/c1-20(17-28(36)34-25-5-2-3-6-27(25)39-16-4-7-29(37)38)22-10-13-26-23(18-22)14-15-35(26)19-21-8-11-24(12-9-21)30(31,32)33/h2-3,5-6,8-15,17-18H,4,7,16,19H2,1H3,(H,34,36)(H,37,38)/b20-17+
InChIKeyXDQDNSFNEPTDAU-LVZFUZTISA-N
MW536.55 g/mol
LogP6.99
Rot. Bonds10

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

4-[2-[[(E)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid (PubChem CID 10459819) has the molecular formula C30H27F3N2O4 and a molecular weight of 536.55 g/mol. Its IUPAC name is 4-[2-[[(E)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(E)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
PubChem CID10459819
Molecular FormulaC30H27F3N2O4
Molecular Weight536.55 g/mol
Exact Mass536.19
IUPAC Name4-[2-[[(E)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
SMILESC/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C30H27F3N2O4/c1-20(17-28(36)34-25-5-2-3-6-27(25)39-16-4-7-29(37)38)22-10-13-26-23(18-22)14-15-35(26)19-21-8-11-24(12-9-21)30(31,32)33/h2-3,5-6,8-15,17-18H,4,7,16,19H2,1H3,(H,34,36)(H,37,38)/b20-17+
InChIKeyXDQDNSFNEPTDAU-LVZFUZTISA-N
XLogP6.99
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 56.99
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'}

Analyze 4-[2-[[(E)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid with MolForge

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Related Compounds

CID 9830052
CID 9830052
CID 9913616
CID 9913616
CID 9983825
CID 9983825
CID 9984309
CID 9984309
CID 9984865
CID 9984865
CID 9985520
CID 9985520
CID 10026587
CID 10026587
CID 10027357
CID 10027357
CID 10049335
CID 10049335
CID 10049336
CID 10049336
CID 10050299
CID 10050299
CID 10050683
CID 10050683

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(E)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[(E)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid (CID 10459819) is 4-[2-[[(E)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[(E)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[(E)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid is C/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-[2-[[(E)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?
The InChIKey is XDQDNSFNEPTDAU-LVZFUZTISA-N. The full InChI is InChI=1S/C30H27F3N2O4/c1-20(17-28(36)34-25-5-2-3-6-27(25)39-16-4-7-29(37)38)22-10-13-26-23(18-22)14-15-35(26)19-21-8-11-24(12-9-21)30(31,32)33/h2-3,5-6,8-15,17-18H,4,7,16,19H2,1H3,(H,34,36)(H,37,38)/b20-17+.
What are the key properties of 4-[2-[[(E)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?
4-[2-[[(E)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid has a molecular weight of 536.55 g/mol, XLogP of 6.99, 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-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 10459819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).