1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-2-carboxylic acid

C27H26N2O4 — CID 10599324

IUPAC1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-2-carboxylic acid
SMILESCN(CCc1ccccc1)C(=O)Cn1c(C(=O)O)cc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C27H26N2O4/c1-28(15-14-20-8-4-2-5-9-20)26(30)18-29-24-13-12-23(16-22(24)17-25(29)27(31)32)33-19-21-10-6-3-7-11-21/h2-13,16-17H,14-15,18-19H2,1H3,(H,31,32)
InChIKeyGVQCWOGMFNJXKA-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.62
Rot. Bonds9

About 1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-2-carboxylic acid

1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-2-carboxylic acid (PubChem CID 10599324) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-2-carboxylic acid
PubChem CID10599324
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-2-carboxylic acid
SMILESCN(CCc1ccccc1)C(=O)Cn1c(C(=O)O)cc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C27H26N2O4/c1-28(15-14-20-8-4-2-5-9-20)26(30)18-29-24-13-12-23(16-22(24)17-25(29)27(31)32)33-19-21-10-6-3-7-11-21/h2-13,16-17H,14-15,18-19H2,1H3,(H,31,32)
InChIKeyGVQCWOGMFNJXKA-UHFFFAOYSA-N
XLogP4.62
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-2-carboxylic acid?
The IUPAC name of 1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-2-carboxylic acid (CID 10599324) is 1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-2-carboxylic acid?
The canonical SMILES for 1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-2-carboxylic acid is CN(CCc1ccccc1)C(=O)Cn1c(C(=O)O)cc2cc(OCc3ccccc3)ccc21.
What is the InChIKey of 1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-2-carboxylic acid?
The InChIKey is GVQCWOGMFNJXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-28(15-14-20-8-4-2-5-9-20)26(30)18-29-24-13-12-23(16-22(24)17-25(29)27(31)32)33-19-21-10-6-3-7-11-21/h2-13,16-17H,14-15,18-19H2,1H3,(H,31,32).
What are the key properties of 1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-2-carboxylic acid?
1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-2-carboxylic acid has a molecular weight of 442.52 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-2-carboxylic acid is sourced from PubChem (CID 10599324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).