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

C31H32N2O4 — CID 10368575

IUPAC4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
SMILESC/C(=C\C(=O)N(C)c1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(C)c2ccccc2)c1
InChIInChI=1S/C31H32N2O4/c1-22(20-30(34)32(3)28-12-7-8-13-29(28)37-19-9-14-31(35)36)25-15-16-27-26(21-25)17-18-33(27)23(2)24-10-5-4-6-11-24/h4-8,10-13,15-18,20-21,23H,9,14,19H2,1-3H3,(H,35,36)/b22-20+
InChIKeyRXVQBOALWQNEDW-LSDHQDQOSA-N
MW496.61 g/mol
LogP6.56
Rot. Bonds10

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

4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid (PubChem CID 10368575) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
PubChem CID10368575
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
SMILESC/C(=C\C(=O)N(C)c1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(C)c2ccccc2)c1
InChIInChI=1S/C31H32N2O4/c1-22(20-30(34)32(3)28-12-7-8-13-29(28)37-19-9-14-31(35)36)25-15-16-27-26(21-25)17-18-33(27)23(2)24-10-5-4-6-11-24/h4-8,10-13,15-18,20-21,23H,9,14,19H2,1-3H3,(H,35,36)/b22-20+
InChIKeyRXVQBOALWQNEDW-LSDHQDQOSA-N
XLogP6.56
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.56
H-Bond Donors ≤ 51
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-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid (CID 10368575) is 4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid is C/C(=C\C(=O)N(C)c1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(C)c2ccccc2)c1.
What is the InChIKey of 4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?
The InChIKey is RXVQBOALWQNEDW-LSDHQDQOSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-22(20-30(34)32(3)28-12-7-8-13-29(28)37-19-9-14-31(35)36)25-15-16-27-26(21-25)17-18-33(27)23(2)24-10-5-4-6-11-24/h4-8,10-13,15-18,20-21,23H,9,14,19H2,1-3H3,(H,35,36)/b22-20+.
What are the key properties of 4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid?
4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid has a molecular weight of 496.61 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl-[(E)-3-[1-(1-phenylethyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 10368575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).