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

C31H32N2O4 — CID 10097353

IUPAC(2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid
SMILESCC/C(=C\c1cn(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)/b25-18+
InChIKeyMYJPHTSXARMVLO-XIEYBQDHSA-N
MW496.61 g/mol
LogP5.80
Rot. Bonds11

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

(2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid (PubChem CID 10097353) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is (2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid
PubChem CID10097353
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name(2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid
SMILESCC/C(=C\c1cn(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)/b25-18+
InChIKeyMYJPHTSXARMVLO-XIEYBQDHSA-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

Bazedoxifene Acetate
CID 154256
4-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-5-yloxy)-butyric acid
CID 3710
N-Acetyl-5-benzyloxytryptamine
CID 563605
((1S)-5-{3-[(1-methyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 24776388
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(4-methoxy-phenyl)-1H-indole-6-carboxylic acid
CID 5275450
6-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-[4-(4-amino-phenyl)-piperazin-1-yl]-hexan-1-one
CID 10321497
(E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 10552237
N-[2-[5-(2-phenylethoxy)-1H-indol-3-yl]ethyl]acetamide
CID 56653119
4-(1-Benzyl-3-carbamoylmethyl-2-ethyl-1H-indol-5-yloxy)-butyric acid
CID 10157472
3-[5-(benzyloxy)-1-methyl-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327675
Acetic acid 3-{4-[4-(4-methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indol-5-yl ester
CID 11486994
N-(2-[5-methoxy-1-methyl-1H-indol-3-yl]propyl)butanamide
CID 11652196

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid?
The IUPAC name of (2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid (CID 10097353) is (2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid is CC/C(=C\c1cn(CC(=O)N(C)CCc2ccccc2)c2ccc(OCc3ccccc3)cc12)C(=O)O.
What is the InChIKey of (2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid?
The InChIKey is MYJPHTSXARMVLO-XIEYBQDHSA-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)/b25-18+.
What are the key properties of (2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid?
(2E)-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 (2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid is sourced from PubChem (CID 10097353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).