methyl (3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate

C15H12N2O3 — CID 23647617

IUPACmethyl (3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIInChI=1S/C15H12N2O3/c1-20-15(19)9-4-5-13-11(7-9)12(14(18)17-13)8-10-3-2-6-16-10/h2-8,16H,1H3,(H,17,18)/b12-8-
InChIKeySTUJKFWCALVYMV-WQLSENKSSA-N
MW268.27 g/mol
LogP2.29
Rot. Bonds2

About methyl (3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate

methyl (3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate (PubChem CID 23647617) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is methyl (3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate
PubChem CID23647617
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Namemethyl (3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIInChI=1S/C15H12N2O3/c1-20-15(19)9-4-5-13-11(7-9)12(14(18)17-13)8-10-3-2-6-16-10/h2-8,16H,1H3,(H,17,18)/b12-8-
InChIKeySTUJKFWCALVYMV-WQLSENKSSA-N
XLogP2.29
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.29
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 methyl (3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate?
The IUPAC name of methyl (3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate (CID 23647617) is methyl (3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate.
What is the SMILES notation for methyl (3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate?
The canonical SMILES for methyl (3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate is COC(=O)c1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2.
What is the InChIKey of methyl (3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate?
The InChIKey is STUJKFWCALVYMV-WQLSENKSSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-20-15(19)9-4-5-13-11(7-9)12(14(18)17-13)8-10-3-2-6-16-10/h2-8,16H,1H3,(H,17,18)/b12-8-.
What are the key properties of methyl (3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate?
methyl (3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate has a molecular weight of 268.27 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate is sourced from PubChem (CID 23647617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).