3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid

C29H30N2O4 — CID 10838099

IUPAC3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid
SMILESCN(CCc1ccccc1)C(=O)Cn1cc(CCC(=O)O)c2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C29H30N2O4/c1-30(17-16-22-8-4-2-5-9-22)28(32)20-31-19-24(12-15-29(33)34)26-18-25(13-14-27(26)31)35-21-23-10-6-3-7-11-23/h2-11,13-14,18-19H,12,15-17,20-21H2,1H3,(H,33,34)
InChIKeyZHXMSWBIBLYPKE-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.94
Rot. Bonds11

About 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid

3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid (PubChem CID 10838099) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid
PubChem CID10838099
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid
SMILESCN(CCc1ccccc1)C(=O)Cn1cc(CCC(=O)O)c2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C29H30N2O4/c1-30(17-16-22-8-4-2-5-9-22)28(32)20-31-19-24(12-15-29(33)34)26-18-25(13-14-27(26)31)35-21-23-10-6-3-7-11-23/h2-11,13-14,18-19H,12,15-17,20-21H2,1H3,(H,33,34)
InChIKeyZHXMSWBIBLYPKE-UHFFFAOYSA-N
XLogP4.94
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid (CID 10838099) is 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid is CN(CCc1ccccc1)C(=O)Cn1cc(CCC(=O)O)c2cc(OCc3ccccc3)ccc21.
What is the InChIKey of 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid?
The InChIKey is ZHXMSWBIBLYPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-30(17-16-22-8-4-2-5-9-22)28(32)20-31-19-24(12-15-29(33)34)26-18-25(13-14-27(26)31)35-21-23-10-6-3-7-11-23/h2-11,13-14,18-19H,12,15-17,20-21H2,1H3,(H,33,34).
What are the key properties of 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid?
3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid has a molecular weight of 470.57 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid is sourced from PubChem (CID 10838099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).