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

C21H16N2O3 — CID 57055183

IUPACbenzyl 2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate
SMILESO=C1Nc2ccc(C(=O)OCc3ccccc3)cc2C1=Cc1ccc[nH]1
InChIInChI=1S/C21H16N2O3/c24-20-18(12-16-7-4-10-22-16)17-11-15(8-9-19(17)23-20)21(25)26-13-14-5-2-1-3-6-14/h1-12,22H,13H2,(H,23,24)
InChIKeyKFFRIYXBUMCMDO-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.86
Rot. Bonds4

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

benzyl 2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate (PubChem CID 57055183) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is benzyl 2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate
PubChem CID57055183
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Namebenzyl 2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate
SMILESO=C1Nc2ccc(C(=O)OCc3ccccc3)cc2C1=Cc1ccc[nH]1
InChIInChI=1S/C21H16N2O3/c24-20-18(12-16-7-4-10-22-16)17-11-15(8-9-19(17)23-20)21(25)26-13-14-5-2-1-3-6-14/h1-12,22H,13H2,(H,23,24)
InChIKeyKFFRIYXBUMCMDO-UHFFFAOYSA-N
XLogP3.86
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.86
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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Related Compounds

benzyl 3-[(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate
CID 67583251
2-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]guanidine
CID 57110227
[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl] butanoate
CID 56932526
(3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 10658651
[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]urea
CID 141140540
(3Z)-5-benzoyl-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one
CID 70195685
1-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-phenylurea
CID 68704684
benzyl benzoate
CID 2345
5-chloro-3-[(2-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 4679336
4-methoxy-N-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoyl]benzamide
CID 140665474
(3Z)-5-(2-methylpyrazol-3-yl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 46233106
benzyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
CID 135770392

Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate?
The IUPAC name of benzyl 2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate (CID 57055183) is benzyl 2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate.
What is the SMILES notation for benzyl 2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate?
The canonical SMILES for benzyl 2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate is O=C1Nc2ccc(C(=O)OCc3ccccc3)cc2C1=Cc1ccc[nH]1.
What is the InChIKey of benzyl 2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate?
The InChIKey is KFFRIYXBUMCMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c24-20-18(12-16-7-4-10-22-16)17-11-15(8-9-19(17)23-20)21(25)26-13-14-5-2-1-3-6-14/h1-12,22H,13H2,(H,23,24).
What are the key properties of benzyl 2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate?
benzyl 2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indole-5-carboxylate is sourced from PubChem (CID 57055183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).