(E)-3-[1-(carboxymethyl)-6-phenylmethoxyindol-3-yl]prop-2-enoic acid

C20H17NO5 — CID 10807835

IUPAC(E)-3-[1-(carboxymethyl)-6-phenylmethoxyindol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(CC(=O)O)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C20H17NO5/c22-19(23)9-6-15-11-21(12-20(24)25)18-10-16(7-8-17(15)18)26-13-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,22,23)(H,24,25)/b9-6+
InChIKeyODGZKNZZKUYDRD-RMKNXTFCSA-N
MW351.36 g/mol
LogP3.40
Rot. Bonds7

About (E)-3-[1-(carboxymethyl)-6-phenylmethoxyindol-3-yl]prop-2-enoic acid

(E)-3-[1-(carboxymethyl)-6-phenylmethoxyindol-3-yl]prop-2-enoic acid (PubChem CID 10807835) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is (E)-3-[1-(carboxymethyl)-6-phenylmethoxyindol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(carboxymethyl)-6-phenylmethoxyindol-3-yl]prop-2-enoic acid
PubChem CID10807835
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name(E)-3-[1-(carboxymethyl)-6-phenylmethoxyindol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(CC(=O)O)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C20H17NO5/c22-19(23)9-6-15-11-21(12-20(24)25)18-10-16(7-8-17(15)18)26-13-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,22,23)(H,24,25)/b9-6+
InChIKeyODGZKNZZKUYDRD-RMKNXTFCSA-N
XLogP3.40
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 10814139
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
3-(5-ethoxy-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68884286
ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate
CID 11450484
(E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid
CID 18799537
3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxyindol-3-yl]propanoic acid
CID 19372228
3-[5-[(4-methylphenyl)methoxy]-1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]indol-3-yl]prop-2-enoic acid
CID 57020473
3-[4-(2-methoxyethoxy)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 68550256
(E)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 129315372
3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 79800407
1-[(4-phenylmethoxyphenyl)methyl]indole-3-carbaldehyde
CID 18973550
(E)-3-[3-(2-oxoethyl)-5-phenylmethoxyindol-1-yl]prop-2-enoic acid
CID 142024649

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(carboxymethyl)-6-phenylmethoxyindol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(carboxymethyl)-6-phenylmethoxyindol-3-yl]prop-2-enoic acid (CID 10807835) is (E)-3-[1-(carboxymethyl)-6-phenylmethoxyindol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(carboxymethyl)-6-phenylmethoxyindol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(carboxymethyl)-6-phenylmethoxyindol-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1cn(CC(=O)O)c2cc(OCc3ccccc3)ccc12.
What is the InChIKey of (E)-3-[1-(carboxymethyl)-6-phenylmethoxyindol-3-yl]prop-2-enoic acid?
The InChIKey is ODGZKNZZKUYDRD-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H17NO5/c22-19(23)9-6-15-11-21(12-20(24)25)18-10-16(7-8-17(15)18)26-13-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,22,23)(H,24,25)/b9-6+.
What are the key properties of (E)-3-[1-(carboxymethyl)-6-phenylmethoxyindol-3-yl]prop-2-enoic acid?
(E)-3-[1-(carboxymethyl)-6-phenylmethoxyindol-3-yl]prop-2-enoic acid has a molecular weight of 351.36 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(carboxymethyl)-6-phenylmethoxyindol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 10807835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).