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

C18H18N2O3 — CID 5354037

IUPACethyl 2,4-dimethyl-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3ccccc32)c1C
InChIInChI=1S/C18H18N2O3/c1-4-23-18(22)16-10(2)15(19-11(16)3)9-13-12-7-5-6-8-14(12)20-17(13)21/h5-9,19H,4H2,1-3H3,(H,20,21)/b13-9+
InChIKeyPMUJUSJUVIXDQC-UKTHLTGXSA-N
MW310.35 g/mol
LogP3.30
Rot. Bonds3

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

ethyl 2,4-dimethyl-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate (PubChem CID 5354037) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
PubChem CID5354037
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Nameethyl 2,4-dimethyl-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3ccccc32)c1C
InChIInChI=1S/C18H18N2O3/c1-4-23-18(22)16-10(2)15(19-11(16)3)9-13-12-7-5-6-8-14(12)20-17(13)21/h5-9,19H,4H2,1-3H3,(H,20,21)/b13-9+
InChIKeyPMUJUSJUVIXDQC-UKTHLTGXSA-N
XLogP3.30
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.30
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 2,4-dimethyl-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate (CID 5354037) is ethyl 2,4-dimethyl-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3ccccc32)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The InChIKey is PMUJUSJUVIXDQC-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-4-23-18(22)16-10(2)15(19-11(16)3)9-13-12-7-5-6-8-14(12)20-17(13)21/h5-9,19H,4H2,1-3H3,(H,20,21)/b13-9+.
What are the key properties of ethyl 2,4-dimethyl-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 5354037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).