5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid

C15H11BrN2O3 — CID 68791663

IUPAC5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)O)[nH]c1C=C1C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C15H11BrN2O3/c1-7-4-13(15(20)21)17-12(7)6-10-9-5-8(16)2-3-11(9)18-14(10)19/h2-6,17H,1H3,(H,18,19)(H,20,21)
InChIKeySEKZBLYXTQTEFN-UHFFFAOYSA-N
MW347.17 g/mol
LogP3.28
Rot. Bonds2

About 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid

5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 68791663) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID68791663
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC Name5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(C(=O)O)[nH]c1C=C1C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C15H11BrN2O3/c1-7-4-13(15(20)21)17-12(7)6-10-9-5-8(16)2-3-11(9)18-14(10)19/h2-6,17H,1H3,(H,18,19)(H,20,21)
InChIKeySEKZBLYXTQTEFN-UHFFFAOYSA-N
XLogP3.28
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid
CID 68791775
(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 6923929
ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate
CID 67281073
(3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 22500294
3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
CID 11465170
(3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 5353977
N-(2-methoxyethyl)-4-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide
CID 72966233
(2-amino-2-oxoethyl) 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 67281468
5-bromo-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 4098591
(3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 46504696
(3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 756584
5-bromo-3-[(3-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 4569324

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid (CID 68791663) is 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid is Cc1cc(C(=O)O)[nH]c1C=C1C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is SEKZBLYXTQTEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c1-7-4-13(15(20)21)17-12(7)6-10-9-5-8(16)2-3-11(9)18-14(10)19/h2-6,17H,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid?
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 347.17 g/mol, XLogP of 3.28, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 68791663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).