ethyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate

C17H16N2O3 — CID 10613858

IUPACethyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIInChI=1S/C17H16N2O3/c1-3-22-17(21)13-9-18-15(10(13)2)8-12-11-6-4-5-7-14(11)19-16(12)20/h4-9,18H,3H2,1-2H3,(H,19,20)/b12-8-
InChIKeyFRFBYLIZAQERFO-WQLSENKSSA-N
MW296.33 g/mol
LogP2.99
Rot. Bonds3

About ethyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate

ethyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate (PubChem CID 10613858) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is ethyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
PubChem CID10613858
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Nameethyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIInChI=1S/C17H16N2O3/c1-3-22-17(21)13-9-18-15(10(13)2)8-12-11-6-4-5-7-14(11)19-16(12)20/h4-9,18H,3H2,1-2H3,(H,19,20)/b12-8-
InChIKeyFRFBYLIZAQERFO-WQLSENKSSA-N
XLogP2.99
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate (CID 10613858) is ethyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C.
What is the InChIKey of ethyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The InChIKey is FRFBYLIZAQERFO-WQLSENKSSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-3-22-17(21)13-9-18-15(10(13)2)8-12-11-6-4-5-7-14(11)19-16(12)20/h4-9,18H,3H2,1-2H3,(H,19,20)/b12-8-.
What are the key properties of ethyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
ethyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 10613858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).