(2E,4E)-5-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]penta-2,4-dienoic acid

C31H30N2O4 — CID 10553253

IUPAC(2E,4E)-5-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]penta-2,4-dienoic acid
SMILESCN(CCc1ccccc1)C(=O)Cn1cc(/C=C/C=C/C(=O)O)c2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C31H30N2O4/c1-32(19-18-24-10-4-2-5-11-24)30(34)22-33-21-26(14-8-9-15-31(35)36)28-20-27(16-17-29(28)33)37-23-25-12-6-3-7-13-25/h2-17,20-21H,18-19,22-23H2,1H3,(H,35,36)/b14-8+,15-9+
InChIKeyDQGCBONEVONMSD-VOMDNODZSA-N
MW494.59 g/mol
LogP5.58
Rot. Bonds11

About (2E,4E)-5-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]penta-2,4-dienoic acid

(2E,4E)-5-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]penta-2,4-dienoic acid (PubChem CID 10553253) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is (2E,4E)-5-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]penta-2,4-dienoic acid
PubChem CID10553253
Molecular FormulaC31H30N2O4
Molecular Weight494.59 g/mol
Exact Mass494.22
IUPAC Name(2E,4E)-5-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]penta-2,4-dienoic acid
SMILESCN(CCc1ccccc1)C(=O)Cn1cc(/C=C/C=C/C(=O)O)c2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C31H30N2O4/c1-32(19-18-24-10-4-2-5-11-24)30(34)22-33-21-26(14-8-9-15-31(35)36)28-20-27(16-17-29(28)33)37-23-25-12-6-3-7-13-25/h2-17,20-21H,18-19,22-23H2,1H3,(H,35,36)/b14-8+,15-9+
InChIKeyDQGCBONEVONMSD-VOMDNODZSA-N
XLogP5.58
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]penta-2,4-dienoic acid (CID 10553253) is (2E,4E)-5-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]penta-2,4-dienoic acid is CN(CCc1ccccc1)C(=O)Cn1cc(/C=C/C=C/C(=O)O)c2cc(OCc3ccccc3)ccc21.
What is the InChIKey of (2E,4E)-5-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]penta-2,4-dienoic acid?
The InChIKey is DQGCBONEVONMSD-VOMDNODZSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-32(19-18-24-10-4-2-5-11-24)30(34)22-33-21-26(14-8-9-15-31(35)36)28-20-27(16-17-29(28)33)37-23-25-12-6-3-7-13-25/h2-17,20-21H,18-19,22-23H2,1H3,(H,35,36)/b14-8+,15-9+.
What are the key properties of (2E,4E)-5-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]penta-2,4-dienoic acid?
(2E,4E)-5-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]penta-2,4-dienoic acid has a molecular weight of 494.59 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]penta-2,4-dienoic acid is sourced from PubChem (CID 10553253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).