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

C31H32N2O4 — CID 54097807

IUPAC2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid
SMILESCCC(=Cc1cn(CC(=O)N(C)CCc2ccccc2)c2ccc(OCc3ccccc3)cc12)C(=O)O
InChIInChI=1S/C31H32N2O4/c1-3-25(31(35)36)18-26-20-33(21-30(34)32(2)17-16-23-10-6-4-7-11-23)29-15-14-27(19-28(26)29)37-22-24-12-8-5-9-13-24/h4-15,18-20H,3,16-17,21-22H2,1-2H3,(H,35,36)
InChIKeyMYJPHTSXARMVLO-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.80
Rot. Bonds11

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

2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid (PubChem CID 54097807) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid
PubChem CID54097807
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid
SMILESCCC(=Cc1cn(CC(=O)N(C)CCc2ccccc2)c2ccc(OCc3ccccc3)cc12)C(=O)O
InChIInChI=1S/C31H32N2O4/c1-3-25(31(35)36)18-26-20-33(21-30(34)32(2)17-16-23-10-6-4-7-11-23)29-15-14-27(19-28(26)29)37-22-24-12-8-5-9-13-24/h4-15,18-20H,3,16-17,21-22H2,1-2H3,(H,35,36)
InChIKeyMYJPHTSXARMVLO-UHFFFAOYSA-N
XLogP5.80
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.80
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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Related Compounds

ethyl (Z)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoate
CID 19372330
(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]acetic acid
CID 11798055
methyl 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoate
CID 19372238
methyl 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-3-carbonyl]benzoate
CID 10650511
3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid
CID 19372260
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
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
1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-carboxylic acid
CID 10503348
N-methyl-N-(2-phenylethyl)-2-[4-phenylmethoxy-3-[(E)-2-(2H-tetrazol-5-yl)prop-1-enyl]indol-1-yl]acetamide
CID 19372252

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid?
The IUPAC name of 2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid (CID 54097807) is 2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid?
The canonical SMILES for 2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid is CCC(=Cc1cn(CC(=O)N(C)CCc2ccccc2)c2ccc(OCc3ccccc3)cc12)C(=O)O.
What is the InChIKey of 2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid?
The InChIKey is MYJPHTSXARMVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-3-25(31(35)36)18-26-20-33(21-30(34)32(2)17-16-23-10-6-4-7-11-23)29-15-14-27(19-28(26)29)37-22-24-12-8-5-9-13-24/h4-15,18-20H,3,16-17,21-22H2,1-2H3,(H,35,36).
What are the key properties of 2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid?
2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid has a molecular weight of 496.61 g/mol, XLogP of 5.80, 11 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]methylidene]butanoic acid is sourced from PubChem (CID 54097807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).