(E)-3-[3-(2-oxoethyl)-5-phenylmethoxyindol-1-yl]prop-2-enoic acid

C20H17NO4 — CID 142024649

IUPAC(E)-3-[3-(2-oxoethyl)-5-phenylmethoxyindol-1-yl]prop-2-enoic acid
SMILESO=CCc1cn(/C=C/C(=O)O)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C20H17NO4/c22-11-9-16-13-21(10-8-20(23)24)19-7-6-17(12-18(16)19)25-14-15-4-2-1-3-5-15/h1-8,10-13H,9,14H2,(H,23,24)/b10-8+
InChIKeyJXQKWWUBSKLPCC-CSKARUKUSA-N
MW335.36 g/mol
LogP3.52
Rot. Bonds7

About (E)-3-[3-(2-oxoethyl)-5-phenylmethoxyindol-1-yl]prop-2-enoic acid

(E)-3-[3-(2-oxoethyl)-5-phenylmethoxyindol-1-yl]prop-2-enoic acid (PubChem CID 142024649) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is (E)-3-[3-(2-oxoethyl)-5-phenylmethoxyindol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-oxoethyl)-5-phenylmethoxyindol-1-yl]prop-2-enoic acid
PubChem CID142024649
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name(E)-3-[3-(2-oxoethyl)-5-phenylmethoxyindol-1-yl]prop-2-enoic acid
SMILESO=CCc1cn(/C=C/C(=O)O)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C20H17NO4/c22-11-9-16-13-21(10-8-20(23)24)19-7-6-17(12-18(16)19)25-14-15-4-2-1-3-5-15/h1-8,10-13H,9,14H2,(H,23,24)/b10-8+
InChIKeyJXQKWWUBSKLPCC-CSKARUKUSA-N
XLogP3.52
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]acetaldehyde
CID 174442513
2-[2,4-bis(phenylmethoxy)phenyl]acetaldehyde
CID 6709912
(E)-3-[1-(carboxymethyl)-6-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 10807835
3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid
CID 70032868
N-[2-(1-methyl-5-phenylmethoxyindol-3-yl)ethyl]propanamide
CID 84580371
ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate
CID 11450484
(E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 10814139
2-[4-(4-phenylmethoxyanilino)phenyl]acetaldehyde
CID 118960659
1,3-dimethyl-5-phenylmethoxyindole
CID 23383486
1-(1-acetyl-5-phenylmethoxyindazol-3-yl)propan-2-one
CID 22241639
1-(benzenesulfinyl)-5-phenylmethoxyindole-3-carbaldehyde
CID 143599926
tert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine
CID 166106956

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-oxoethyl)-5-phenylmethoxyindol-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-oxoethyl)-5-phenylmethoxyindol-1-yl]prop-2-enoic acid (CID 142024649) is (E)-3-[3-(2-oxoethyl)-5-phenylmethoxyindol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-oxoethyl)-5-phenylmethoxyindol-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-oxoethyl)-5-phenylmethoxyindol-1-yl]prop-2-enoic acid is O=CCc1cn(/C=C/C(=O)O)c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of (E)-3-[3-(2-oxoethyl)-5-phenylmethoxyindol-1-yl]prop-2-enoic acid?
The InChIKey is JXQKWWUBSKLPCC-CSKARUKUSA-N. The full InChI is InChI=1S/C20H17NO4/c22-11-9-16-13-21(10-8-20(23)24)19-7-6-17(12-18(16)19)25-14-15-4-2-1-3-5-15/h1-8,10-13H,9,14H2,(H,23,24)/b10-8+.
What are the key properties of (E)-3-[3-(2-oxoethyl)-5-phenylmethoxyindol-1-yl]prop-2-enoic acid?
(E)-3-[3-(2-oxoethyl)-5-phenylmethoxyindol-1-yl]prop-2-enoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-oxoethyl)-5-phenylmethoxyindol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 142024649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).