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

C29H28N2O4 — CID 10050299

IUPAC4-[2-[[(E)-3-(1-benzylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
SMILESC/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C29H28N2O4/c1-21(18-28(32)30-25-10-5-6-11-27(25)35-17-7-12-29(33)34)23-13-14-26-24(19-23)15-16-31(26)20-22-8-3-2-4-9-22/h2-6,8-11,13-16,18-19H,7,12,17,20H2,1H3,(H,30,32)(H,33,34)/b21-18+
InChIKeyHJVLGDNJKAKKCT-DYTRJAOYSA-N
MW468.55 g/mol
LogP5.98
Rot. Bonds10

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

4-[2-[[(E)-3-(1-benzylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid (PubChem CID 10050299) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-[2-[[(E)-3-(1-benzylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(E)-3-(1-benzylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
PubChem CID10050299
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name4-[2-[[(E)-3-(1-benzylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
SMILESC/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C29H28N2O4/c1-21(18-28(32)30-25-10-5-6-11-27(25)35-17-7-12-29(33)34)23-13-14-26-24(19-23)15-16-31(26)20-22-8-3-2-4-9-22/h2-6,8-11,13-16,18-19H,7,12,17,20H2,1H3,(H,30,32)(H,33,34)/b21-18+
InChIKeyHJVLGDNJKAKKCT-DYTRJAOYSA-N
XLogP5.98
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.98
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-benzylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[(E)-3-(1-benzylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid (CID 10050299) is 4-[2-[[(E)-3-(1-benzylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[(E)-3-(1-benzylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[(E)-3-(1-benzylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid is C/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2Cc2ccccc2)c1.
What is the InChIKey of 4-[2-[[(E)-3-(1-benzylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
The InChIKey is HJVLGDNJKAKKCT-DYTRJAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-21(18-28(32)30-25-10-5-6-11-27(25)35-17-7-12-29(33)34)23-13-14-26-24(19-23)15-16-31(26)20-22-8-3-2-4-9-22/h2-6,8-11,13-16,18-19H,7,12,17,20H2,1H3,(H,30,32)(H,33,34)/b21-18+.
What are the key properties of 4-[2-[[(E)-3-(1-benzylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid?
4-[2-[[(E)-3-(1-benzylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid has a molecular weight of 468.55 g/mol, XLogP of 5.98, 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-benzylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 10050299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).