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

C18H18N2O3 — CID 15984070

IUPACethyl 3,5-dimethyl-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(/C=C2/C(=O)Nc3ccccc32)c1C
InChIInChI=1S/C18H18N2O3/c1-4-23-18(22)16-10(2)13(11(3)19-16)9-14-12-7-5-6-8-15(12)20-17(14)21/h5-9,19H,4H2,1-3H3,(H,20,21)/b14-9+
InChIKeyGUOYZRUSJJQDEC-NTEUORMPSA-N
MW310.35 g/mol
LogP3.30
Rot. Bonds3

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

ethyl 3,5-dimethyl-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 15984070) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate
PubChem CID15984070
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Nameethyl 3,5-dimethyl-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(/C=C2/C(=O)Nc3ccccc32)c1C
InChIInChI=1S/C18H18N2O3/c1-4-23-18(22)16-10(2)13(11(3)19-16)9-14-12-7-5-6-8-15(12)20-17(14)21/h5-9,19H,4H2,1-3H3,(H,20,21)/b14-9+
InChIKeyGUOYZRUSJJQDEC-NTEUORMPSA-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': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

2-(Ethoxycarbonyl)-1H-indole-5-carboxylic acid
CID 18071365
ethyl 5-methyl-1H-indole-2-carboxylate
CID 232919
Benzyl 3,5-dimethyl-4-ethyl-2-pyrrolecarboxylate
CID 563688
Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
Ethyl indole-2-carboxylate
CID 73125
Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
CID 657433
Vegf receptor 2 kinase inhibitor I
CID 6419834
benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2738239
Benzyl 5-[(acetyloxy)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 563951
ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate
CID 684756
methyl 5-fluoro-3-formyl-1H-indole-2-carboxylate
CID 934513
Ethyl 5-ethyl-1H-indole-2-carboxylate
CID 37610

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate (CID 15984070) is ethyl 3,5-dimethyl-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(/C=C2/C(=O)Nc3ccccc32)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is GUOYZRUSJJQDEC-NTEUORMPSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-4-23-18(22)16-10(2)13(11(3)19-16)9-14-12-7-5-6-8-15(12)20-17(14)21/h5-9,19H,4H2,1-3H3,(H,20,21)/b14-9+.
What are the key properties of ethyl 3,5-dimethyl-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-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 3,5-dimethyl-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 15984070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).