benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate;bromomethylbenzene;4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid

C44H37BrN4O6 — CID 160645377

IUPACbenzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate;bromomethylbenzene;4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid
SMILESBrCc1ccccc1.Cc1cc(C(=O)O)[nH]c1/C=C1\C(=O)Nc2ccccc21.Cc1cc(C(=O)OCc2ccccc2)[nH]c1/C=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C22H18N2O3.C15H12N2O3.C7H7Br/c1-14-11-20(22(26)27-13-15-7-3-2-4-8-15)23-19(14)12-17-16-9-5-6-10-18(16)24-21(17)25;1-8-6-13(15(19)20)16-12(8)7-10-9-4-2-3-5-11(9)17-14(10)18;8-6-7-4-2-1-3-5-7/h2-12,23H,13H2,1H3,(H,24,25);2-7,16H,1H3,(H,17,18)(H,19,20);1-5H,6H2/b17-12-;10-7-;
InChIKeyRJSJIIQWEQLLHS-HXFIRJFJSA-N
MW797.71 g/mol
LogP9.27
Rot. Bonds7

About benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate;bromomethylbenzene;4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid

benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate;bromomethylbenzene;4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 160645377) has the molecular formula C44H37BrN4O6 and a molecular weight of 797.71 g/mol. Its IUPAC name is benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate;bromomethylbenzene;4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Namebenzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate;bromomethylbenzene;4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid
PubChem CID160645377
Molecular FormulaC44H37BrN4O6
Molecular Weight797.71 g/mol
Exact Mass796.19
IUPAC Namebenzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate;bromomethylbenzene;4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid
SMILESBrCc1ccccc1.Cc1cc(C(=O)O)[nH]c1/C=C1\C(=O)Nc2ccccc21.Cc1cc(C(=O)OCc2ccccc2)[nH]c1/C=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C22H18N2O3.C15H12N2O3.C7H7Br/c1-14-11-20(22(26)27-13-15-7-3-2-4-8-15)23-19(14)12-17-16-9-5-6-10-18(16)24-21(17)25;1-8-6-13(15(19)20)16-12(8)7-10-9-4-2-3-5-11(9)17-14(10)18;8-6-7-4-2-1-3-5-7/h2-12,23H,13H2,1H3,(H,24,25);2-7,16H,1H3,(H,17,18)(H,19,20);1-5H,6H2/b17-12-;10-7-;
InChIKeyRJSJIIQWEQLLHS-HXFIRJFJSA-N
XLogP9.27
TPSA153.38 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.71
LogP ≤ 59.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate;bromomethylbenzene;4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid with MolForge

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Related Compounds

4-Methyl-5-[2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-1H-pyrrole-2-carboxylic acid ethyl ester
CID 11150615
1,2-Bis[2-ethoxycarbonyl-3-(2-phthalimidoethyl)indol-5-yl]ethane
CID 13397863
methyl 3-[(2-oxo-1,2-dihydro-3H-indol-3-yliden)methyl]-1H-indole-2-carboxylate
CID 1487729
Tetraethyl 6,12,18,24-tetraphenyl-4,10,16,22-tetrazapentacyclo[19.3.0.03,7.09,13.015,19]tetracosa-1(21),3(7),5,9(13),11,15(19),17,23-octaene-5,11,17,23-tetracarboxylate
CID 11803863
ethyl 3-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
CID 20774642
(3Z)-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-2H-isoindol-1-yl)methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 21915643
ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate
CID 23541072
1-[(2-carboxyindol-1-yl)-formylamino]-5-[5-[2-ethoxycarbonyl-1-[(2-ethoxycarbonylindol-1-yl)-formylamino]indol-5-yl]-1H-pyrrol-2-yl]indole-2-carboxylic acid
CID 53863925
1-[(2-carboxyindol-1-yl)-formylamino]-5-[2-[2-ethoxycarbonyl-1-[(2-ethoxycarbonylindol-1-yl)-formylamino]indol-5-yl]-1H-indol-5-yl]indole-2-carboxylic acid
CID 53902781
3-[2-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 54078683
4-(2-Carboxyethyl)-3-methyl-5-(2-oxo-1,2-dihydroindol-3-ylidenemethyl)-1H-pyrrole-2-carboxylic Acid Ethyl Ester
CID 54246135
benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate
CID 58923983

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate;bromomethylbenzene;4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate;bromomethylbenzene;4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid (CID 160645377) is benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate;bromomethylbenzene;4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate;bromomethylbenzene;4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate;bromomethylbenzene;4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid is BrCc1ccccc1.Cc1cc(C(=O)O)[nH]c1/C=C1\C(=O)Nc2ccccc21.Cc1cc(C(=O)OCc2ccccc2)[nH]c1/C=C1\C(=O)Nc2ccccc21.
What is the InChIKey of benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate;bromomethylbenzene;4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is RJSJIIQWEQLLHS-HXFIRJFJSA-N. The full InChI is InChI=1S/C22H18N2O3.C15H12N2O3.C7H7Br/c1-14-11-20(22(26)27-13-15-7-3-2-4-8-15)23-19(14)12-17-16-9-5-6-10-18(16)24-21(17)25;1-8-6-13(15(19)20)16-12(8)7-10-9-4-2-3-5-11(9)17-14(10)18;8-6-7-4-2-1-3-5-7/h2-12,23H,13H2,1H3,(H,24,25);2-7,16H,1H3,(H,17,18)(H,19,20);1-5H,6H2/b17-12-;10-7-;.
What are the key properties of benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate;bromomethylbenzene;4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid?
benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate;bromomethylbenzene;4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 797.71 g/mol, XLogP of 9.27, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate;bromomethylbenzene;4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 160645377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).