5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid

C20H21BrN2O3 — CID 68791775

IUPAC5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid
SMILESCC(C)c1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(C(C)C)c1C(=O)O
InChIInChI=1S/C20H21BrN2O3/c1-9(2)16-15(22-18(10(3)4)17(16)20(25)26)8-13-12-7-11(21)5-6-14(12)23-19(13)24/h5-10,22H,1-4H3,(H,23,24)(H,25,26)/b13-8-
InChIKeyAFFFJWBFEZSFOD-JYRVWZFOSA-N
MW417.30 g/mol
LogP5.21
Rot. Bonds4

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

5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid (PubChem CID 68791775) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid
PubChem CID68791775
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid
SMILESCC(C)c1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(C(C)C)c1C(=O)O
InChIInChI=1S/C20H21BrN2O3/c1-9(2)16-15(22-18(10(3)4)17(16)20(25)26)8-13-12-7-11(21)5-6-14(12)23-19(13)24/h5-10,22H,1-4H3,(H,23,24)(H,25,26)/b13-8-
InChIKeyAFFFJWBFEZSFOD-JYRVWZFOSA-N
XLogP5.21
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.30
LogP ≤ 55.21
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

(3Z)-5-bromo-3-[[4-[5-(diethylamino)pentanoyl]-3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 161401900
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[3-(diethylamino)propyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxamide
CID 67281072
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid
CID 68791663
(3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 46504696
(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 6923929
1-[2-amino-1-(dimethylamino)-2-oxoethyl]-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methyl-4-phenylpyrrole-3-carboxylic acid
CID 67280893
(3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 22500294
2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
CID 68789954
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 67282170
3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
CID 11465170
(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

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid (CID 68791775) is 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid is CC(C)c1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(C(C)C)c1C(=O)O.
What is the InChIKey of 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid?
The InChIKey is AFFFJWBFEZSFOD-JYRVWZFOSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-9(2)16-15(22-18(10(3)4)17(16)20(25)26)8-13-12-7-11(21)5-6-14(12)23-19(13)24/h5-10,22H,1-4H3,(H,23,24)(H,25,26)/b13-8-.
What are the key properties of 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid?
5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid has a molecular weight of 417.30 g/mol, XLogP of 5.21, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-di(propan-2-yl)-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 68791775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).