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

C30H30N2O4 — CID 10345162

IUPAC4-[2-[[(E)-3-[1-[(4-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
SMILESC/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2Cc2ccc(C)cc2)c1
InChIInChI=1S/C30H30N2O4/c1-21-9-11-23(12-10-21)20-32-16-15-25-19-24(13-14-27(25)32)22(2)18-29(33)31-26-6-3-4-7-28(26)36-17-5-8-30(34)35/h3-4,6-7,9-16,18-19H,5,8,17,20H2,1-2H3,(H,31,33)(H,34,35)/b22-18+
InChIKeyXRRJDRHTFRILQF-RELWKKBWSA-N
MW482.58 g/mol
LogP6.28
Rot. Bonds10

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

4-[2-[[(E)-3-[1-[(4-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid (PubChem CID 10345162) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-[2-[[(E)-3-[1-[(4-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(E)-3-[1-[(4-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
PubChem CID10345162
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name4-[2-[[(E)-3-[1-[(4-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
SMILESC/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2Cc2ccc(C)cc2)c1
InChIInChI=1S/C30H30N2O4/c1-21-9-11-23(12-10-21)20-32-16-15-25-19-24(13-14-27(25)32)22(2)18-29(33)31-26-6-3-4-7-28(26)36-17-5-8-30(34)35/h3-4,6-7,9-16,18-19H,5,8,17,20H2,1-2H3,(H,31,33)(H,34,35)/b22-18+
InChIKeyXRRJDRHTFRILQF-RELWKKBWSA-N
XLogP6.28
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.28
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-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[(E)-3-[1-[(4-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid (CID 10345162) is 4-[2-[[(E)-3-[1-[(4-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[(E)-3-[1-[(4-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[(E)-3-[1-[(4-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid is C/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2Cc2ccc(C)cc2)c1.
What is the InChIKey of 4-[2-[[(E)-3-[1-[(4-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?
The InChIKey is XRRJDRHTFRILQF-RELWKKBWSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-21-9-11-23(12-10-21)20-32-16-15-25-19-24(13-14-27(25)32)22(2)18-29(33)31-26-6-3-4-7-28(26)36-17-5-8-30(34)35/h3-4,6-7,9-16,18-19H,5,8,17,20H2,1-2H3,(H,31,33)(H,34,35)/b22-18+.
What are the key properties of 4-[2-[[(E)-3-[1-[(4-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?
4-[2-[[(E)-3-[1-[(4-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid has a molecular weight of 482.58 g/mol, XLogP of 6.28, 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-methylphenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 10345162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).