methyl 3-oxo-2-(1H-pyrrol-2-yl)-1H-indole-2-carboxylate

C14H12N2O3 — CID 139554600

IUPACmethyl 3-oxo-2-(1H-pyrrol-2-yl)-1H-indole-2-carboxylate
SMILESCOC(=O)C1(c2ccc[nH]2)Nc2ccccc2C1=O
InChIInChI=1S/C14H12N2O3/c1-19-13(18)14(11-7-4-8-15-11)12(17)9-5-2-3-6-10(9)16-14/h2-8,15-16H,1H3
InChIKeyNPJHOKQNLBCUMQ-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.69
Rot. Bonds2

About methyl 3-oxo-2-(1H-pyrrol-2-yl)-1H-indole-2-carboxylate

methyl 3-oxo-2-(1H-pyrrol-2-yl)-1H-indole-2-carboxylate (PubChem CID 139554600) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is methyl 3-oxo-2-(1H-pyrrol-2-yl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-(1H-pyrrol-2-yl)-1H-indole-2-carboxylate
PubChem CID139554600
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Namemethyl 3-oxo-2-(1H-pyrrol-2-yl)-1H-indole-2-carboxylate
SMILESCOC(=O)C1(c2ccc[nH]2)Nc2ccccc2C1=O
InChIInChI=1S/C14H12N2O3/c1-19-13(18)14(11-7-4-8-15-11)12(17)9-5-2-3-6-10(9)16-14/h2-8,15-16H,1H3
InChIKeyNPJHOKQNLBCUMQ-UHFFFAOYSA-N
XLogP1.69
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(2S)-2-methoxy-3-oxo-1H-indole-2-carbonyl]amino]benzoate
CID 162913235
methyl (2R)-3-oxo-2-phenyl-1H-benzo[g]indole-2-carboxylate
CID 171482584
dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate
CID 125471809
2-methyl-2-(2-oxopropyl)-1H-indol-3-one
CID 121014651
methyl N-(2-hydroxyphenyl)carbamate
CID 819280
methyl (1'R,2'R,6'R,7'R)-4',4'-dimethyl-3-oxospiro[1H-indole-2,10'-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane]-2'-carboxylate
CID 53493940
methyl 6-bromo-2-[2-(4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate
CID 139554536
2,2-bis(4-methoxyphenyl)-1H-indol-3-one
CID 138738671
methyl 2-(1-benzylindol-3-yl)-6-chloro-3-oxo-1H-indole-2-carboxylate
CID 155482469
ethyl (2S)-4-hydroxy-2-methyl-1H-quinoline-2-carboxylate
CID 98116031
methyl 9-(2-fluoro-4-hydroxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaene-9-carboxylate
CID 136645607
methyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 19848647

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-(1H-pyrrol-2-yl)-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-oxo-2-(1H-pyrrol-2-yl)-1H-indole-2-carboxylate (CID 139554600) is methyl 3-oxo-2-(1H-pyrrol-2-yl)-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-(1H-pyrrol-2-yl)-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-oxo-2-(1H-pyrrol-2-yl)-1H-indole-2-carboxylate is COC(=O)C1(c2ccc[nH]2)Nc2ccccc2C1=O.
What is the InChIKey of methyl 3-oxo-2-(1H-pyrrol-2-yl)-1H-indole-2-carboxylate?
The InChIKey is NPJHOKQNLBCUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-19-13(18)14(11-7-4-8-15-11)12(17)9-5-2-3-6-10(9)16-14/h2-8,15-16H,1H3.
What are the key properties of methyl 3-oxo-2-(1H-pyrrol-2-yl)-1H-indole-2-carboxylate?
methyl 3-oxo-2-(1H-pyrrol-2-yl)-1H-indole-2-carboxylate has a molecular weight of 256.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-(1H-pyrrol-2-yl)-1H-indole-2-carboxylate is sourced from PubChem (CID 139554600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).