(E)-3-[3,3-bis(ethoxycarbonyl)-5-methoxy-1,2-dihydroindol-2-yl]prop-2-enoic acid

C18H21NO7 — CID 23220047

IUPAC(E)-3-[3,3-bis(ethoxycarbonyl)-5-methoxy-1,2-dihydroindol-2-yl]prop-2-enoic acid
SMILESCCOC(=O)C1(C(=O)OCC)c2cc(OC)ccc2NC1/C=C/C(=O)O
InChIInChI=1S/C18H21NO7/c1-4-25-16(22)18(17(23)26-5-2)12-10-11(24-3)6-7-13(12)19-14(18)8-9-15(20)21/h6-10,14,19H,4-5H2,1-3H3,(H,20,21)/b9-8+
InChIKeyUNOMBUOXEKQDQB-CMDGGOBGSA-N
MW363.37 g/mol
LogP1.49
Rot. Bonds7

About (E)-3-[3,3-bis(ethoxycarbonyl)-5-methoxy-1,2-dihydroindol-2-yl]prop-2-enoic acid

(E)-3-[3,3-bis(ethoxycarbonyl)-5-methoxy-1,2-dihydroindol-2-yl]prop-2-enoic acid (PubChem CID 23220047) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is (E)-3-[3,3-bis(ethoxycarbonyl)-5-methoxy-1,2-dihydroindol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,3-bis(ethoxycarbonyl)-5-methoxy-1,2-dihydroindol-2-yl]prop-2-enoic acid
PubChem CID23220047
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Name(E)-3-[3,3-bis(ethoxycarbonyl)-5-methoxy-1,2-dihydroindol-2-yl]prop-2-enoic acid
SMILESCCOC(=O)C1(C(=O)OCC)c2cc(OC)ccc2NC1/C=C/C(=O)O
InChIInChI=1S/C18H21NO7/c1-4-25-16(22)18(17(23)26-5-2)12-10-11(24-3)6-7-13(12)19-14(18)8-9-15(20)21/h6-10,14,19H,4-5H2,1-3H3,(H,20,21)/b9-8+
InChIKeyUNOMBUOXEKQDQB-CMDGGOBGSA-N
XLogP1.49
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(7-methoxy-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate
CID 13155666
ethyl (2R)-2-amino-5-methoxy-1,3-dihydroindene-2-carboxylate
CID 45112147
ethyl (2R,3S,4R)-6-methoxy-3-methyl-4-[(E)-prop-1-enyl]-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 102150650
5-methoxy-5'-oxospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2'-carboxylic acid
CID 105359776
ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate
CID 162342797
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
ethyl 3-[1-[tert-butyl(dimethyl)silyl]propa-1,2-dienyl]-5-methoxy-2-oxo-1H-indole-3-carboxylate
CID 164685692
ethyl 2-methoxy-5,6-dihydrophenanthridine-6-carboxylate
CID 132522989
trans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 124562456
ethyl (3R)-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 166139289
ethyl 9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[h][2,6]naphthyridine-2-carboxylate
CID 10541365
diethyl 5-methoxy-3',4'-dimethyl-3-oxospiro[1H-indole-2,6'-cyclohex-3-ene]-1',1'-dicarboxylate
CID 23260513

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,3-bis(ethoxycarbonyl)-5-methoxy-1,2-dihydroindol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,3-bis(ethoxycarbonyl)-5-methoxy-1,2-dihydroindol-2-yl]prop-2-enoic acid (CID 23220047) is (E)-3-[3,3-bis(ethoxycarbonyl)-5-methoxy-1,2-dihydroindol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,3-bis(ethoxycarbonyl)-5-methoxy-1,2-dihydroindol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,3-bis(ethoxycarbonyl)-5-methoxy-1,2-dihydroindol-2-yl]prop-2-enoic acid is CCOC(=O)C1(C(=O)OCC)c2cc(OC)ccc2NC1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3,3-bis(ethoxycarbonyl)-5-methoxy-1,2-dihydroindol-2-yl]prop-2-enoic acid?
The InChIKey is UNOMBUOXEKQDQB-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H21NO7/c1-4-25-16(22)18(17(23)26-5-2)12-10-11(24-3)6-7-13(12)19-14(18)8-9-15(20)21/h6-10,14,19H,4-5H2,1-3H3,(H,20,21)/b9-8+.
What are the key properties of (E)-3-[3,3-bis(ethoxycarbonyl)-5-methoxy-1,2-dihydroindol-2-yl]prop-2-enoic acid?
(E)-3-[3,3-bis(ethoxycarbonyl)-5-methoxy-1,2-dihydroindol-2-yl]prop-2-enoic acid has a molecular weight of 363.37 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,3-bis(ethoxycarbonyl)-5-methoxy-1,2-dihydroindol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 23220047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).