(2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]methylidene]butanoic acid

C31H32N2O4 — CID 10791412

IUPAC(2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]methylidene]butanoic acid
SMILESCC/C(=C\c1cn(CC(=O)N(C)CCc2ccccc2)c2cccc(OCc3ccccc3)c12)C(=O)O
InChIInChI=1S/C31H32N2O4/c1-3-25(31(35)36)19-26-20-33(21-29(34)32(2)18-17-23-11-6-4-7-12-23)27-15-10-16-28(30(26)27)37-22-24-13-8-5-9-14-24/h4-16,19-20H,3,17-18,21-22H2,1-2H3,(H,35,36)/b25-19+
InChIKeyUBQBRAOPKUFHEV-NCELDCMTSA-N
MW496.61 g/mol
LogP5.80
Rot. Bonds11

About (2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]methylidene]butanoic acid

(2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]methylidene]butanoic acid (PubChem CID 10791412) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is (2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]methylidene]butanoic acid
PubChem CID10791412
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name(2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]methylidene]butanoic acid
SMILESCC/C(=C\c1cn(CC(=O)N(C)CCc2ccccc2)c2cccc(OCc3ccccc3)c12)C(=O)O
InChIInChI=1S/C31H32N2O4/c1-3-25(31(35)36)19-26-20-33(21-29(34)32(2)18-17-23-11-6-4-7-12-23)27-15-10-16-28(30(26)27)37-22-24-13-8-5-9-14-24/h4-16,19-20H,3,17-18,21-22H2,1-2H3,(H,35,36)/b25-19+
InChIKeyUBQBRAOPKUFHEV-NCELDCMTSA-N
XLogP5.80
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]methylidene]butanoic acid?
The IUPAC name of (2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]methylidene]butanoic acid (CID 10791412) is (2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]methylidene]butanoic acid is CC/C(=C\c1cn(CC(=O)N(C)CCc2ccccc2)c2cccc(OCc3ccccc3)c12)C(=O)O.
What is the InChIKey of (2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]methylidene]butanoic acid?
The InChIKey is UBQBRAOPKUFHEV-NCELDCMTSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-3-25(31(35)36)19-26-20-33(21-29(34)32(2)18-17-23-11-6-4-7-12-23)27-15-10-16-28(30(26)27)37-22-24-13-8-5-9-14-24/h4-16,19-20H,3,17-18,21-22H2,1-2H3,(H,35,36)/b25-19+.
What are the key properties of (2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]methylidene]butanoic acid?
(2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]methylidene]butanoic acid has a molecular weight of 496.61 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]methylidene]butanoic acid is sourced from PubChem (CID 10791412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).