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

C29H28N2O4 — CID 10552237

IUPAC(E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid
SMILESCN(CCc1ccccc1)C(=O)Cn1cc(/C=C/C(=O)O)c2c(OCc3ccccc3)cccc21
InChIInChI=1S/C29H28N2O4/c1-30(18-17-22-9-4-2-5-10-22)27(32)20-31-19-24(15-16-28(33)34)29-25(31)13-8-14-26(29)35-21-23-11-6-3-7-12-23/h2-16,19H,17-18,20-21H2,1H3,(H,33,34)/b16-15+
InChIKeyBJIMMNXYKBLIIP-FOCLMDBBSA-N
MW468.55 g/mol
LogP5.02
Rot. Bonds10

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

(E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid (PubChem CID 10552237) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid
PubChem CID10552237
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name(E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid
SMILESCN(CCc1ccccc1)C(=O)Cn1cc(/C=C/C(=O)O)c2c(OCc3ccccc3)cccc21
InChIInChI=1S/C29H28N2O4/c1-30(18-17-22-9-4-2-5-10-22)27(32)20-31-19-24(15-16-28(33)34)29-25(31)13-8-14-26(29)35-21-23-11-6-3-7-12-23/h2-16,19H,17-18,20-21H2,1H3,(H,33,34)/b16-15+
InChIKeyBJIMMNXYKBLIIP-FOCLMDBBSA-N
XLogP5.02
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.02
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 (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid (CID 10552237) is (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid is CN(CCc1ccccc1)C(=O)Cn1cc(/C=C/C(=O)O)c2c(OCc3ccccc3)cccc21.
What is the InChIKey of (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid?
The InChIKey is BJIMMNXYKBLIIP-FOCLMDBBSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-30(18-17-22-9-4-2-5-10-22)27(32)20-31-19-24(15-16-28(33)34)29-25(31)13-8-14-26(29)35-21-23-11-6-3-7-12-23/h2-16,19H,17-18,20-21H2,1H3,(H,33,34)/b16-15+.
What are the key properties of (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid?
(E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid has a molecular weight of 468.55 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 10552237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).