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

C28H28N2O4 — CID 11798055

IUPAC2-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]acetic acid
SMILESCN(CCc1ccccc1)C(=O)Cn1cc(CC(=O)O)c2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C28H28N2O4/c1-29(15-14-21-8-4-2-5-9-21)27(31)19-30-18-23(16-28(32)33)25-17-24(12-13-26(25)30)34-20-22-10-6-3-7-11-22/h2-13,17-18H,14-16,19-20H2,1H3,(H,32,33)
InChIKeyZOTJAVXQUIZQEQ-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.55
Rot. Bonds10

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

2-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]acetic acid (PubChem CID 11798055) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]acetic acid
PubChem CID11798055
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name2-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]acetic acid
SMILESCN(CCc1ccccc1)C(=O)Cn1cc(CC(=O)O)c2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C28H28N2O4/c1-29(15-14-21-8-4-2-5-9-21)27(31)19-30-18-23(16-28(32)33)25-17-24(12-13-26(25)30)34-20-22-10-6-3-7-11-22/h2-13,17-18H,14-16,19-20H2,1H3,(H,32,33)
InChIKeyZOTJAVXQUIZQEQ-UHFFFAOYSA-N
XLogP4.55
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid
CID 19372260
methyl 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoate
CID 19372238
3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxyindol-3-yl]propanoic acid
CID 19372228
3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethoxy]-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]indol-3-yl]propanoic acid
CID 54082208
(E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 10814139
2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid
CID 54097807
methyl 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-3-carbonyl]benzoate
CID 10650511
ethyl (Z)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoate
CID 19372330
1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-carboxylic acid
CID 10503348
2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183538
2-(3-formyl-4-phenylmethoxyindol-1-yl)-N-methyl-N-(2-phenylethyl)acetamide
CID 10741107
[4-(hydroxymethyl)-9-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxypyrido[3,4-b]indol-3-yl] N,N-dimethylcarbamate
CID 67696248

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]acetic acid (CID 11798055) is 2-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]acetic acid is CN(CCc1ccccc1)C(=O)Cn1cc(CC(=O)O)c2cc(OCc3ccccc3)ccc21.
What is the InChIKey of 2-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]acetic acid?
The InChIKey is ZOTJAVXQUIZQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-29(15-14-21-8-4-2-5-9-21)27(31)19-30-18-23(16-28(32)33)25-17-24(12-13-26(25)30)34-20-22-10-6-3-7-11-22/h2-13,17-18H,14-16,19-20H2,1H3,(H,32,33).
What are the key properties of 2-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]acetic acid?
2-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]acetic acid has a molecular weight of 456.54 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]acetic acid is sourced from PubChem (CID 11798055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).