1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-carboxylic acid

C27H26N2O4 — CID 10503348

IUPAC1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-carboxylic acid
SMILESCN(CCc1ccccc1)C(=O)Cn1cc(C(=O)O)c2c(OCc3ccccc3)cccc21
InChIInChI=1S/C27H26N2O4/c1-28(16-15-20-9-4-2-5-10-20)25(30)18-29-17-22(27(31)32)26-23(29)13-8-14-24(26)33-19-21-11-6-3-7-12-21/h2-14,17H,15-16,18-19H2,1H3,(H,31,32)
InChIKeyPWCPJKIYPSJPPM-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.62
Rot. Bonds9

About 1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-carboxylic acid

1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-carboxylic acid (PubChem CID 10503348) 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]-4-phenylmethoxyindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-carboxylic acid
PubChem CID10503348
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-carboxylic acid
SMILESCN(CCc1ccccc1)C(=O)Cn1cc(C(=O)O)c2c(OCc3ccccc3)cccc21
InChIInChI=1S/C27H26N2O4/c1-28(16-15-20-9-4-2-5-10-20)25(30)18-29-17-22(27(31)32)26-23(29)13-8-14-24(26)33-19-21-11-6-3-7-12-21/h2-14,17H,15-16,18-19H2,1H3,(H,31,32)
InChIKeyPWCPJKIYPSJPPM-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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Related Compounds

2-(3-formyl-4-phenylmethoxyindol-1-yl)-N-methyl-N-(2-phenylethyl)acetamide
CID 10741107
N-methyl-N-(2-phenylethyl)-2-[4-phenylmethoxy-3-[(E)-2-(2H-tetrazol-5-yl)prop-1-enyl]indol-1-yl]acetamide
CID 19372252
1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid
CID 21079394
2-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]acetic acid
CID 11798055
methyl 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-3-carbonyl]benzoate
CID 10650511
3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxyindol-3-yl]propanoic acid
CID 19372228
1-benzyl-4-methoxyindole-3-carboxylic acid
CID 23073203
(E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 10814139
methyl 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoate
CID 19372238
2-(1-benzyl-4-phenylmethoxyindol-3-yl)-N,N-dimethylethanamine
CID 154159939
2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid
CID 54097807
3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid
CID 19372260

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-carboxylic acid?
The IUPAC name of 1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-carboxylic acid (CID 10503348) is 1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-carboxylic acid?
The canonical SMILES for 1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-carboxylic acid is CN(CCc1ccccc1)C(=O)Cn1cc(C(=O)O)c2c(OCc3ccccc3)cccc21.
What is the InChIKey of 1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-carboxylic acid?
The InChIKey is PWCPJKIYPSJPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-28(16-15-20-9-4-2-5-10-20)25(30)18-29-17-22(27(31)32)26-23(29)13-8-14-24(26)33-19-21-11-6-3-7-12-21/h2-14,17H,15-16,18-19H2,1H3,(H,31,32).
What are the key properties of 1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-carboxylic acid?
1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-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]-4-phenylmethoxyindole-3-carboxylic acid is sourced from PubChem (CID 10503348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).