3-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid

C18H17BrN2O3 — CID 5329146

IUPAC3-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(C)c1CCC(=O)O
InChIInChI=1S/C18H17BrN2O3/c1-9-12(4-6-17(22)23)10(2)20-16(9)8-14-13-7-11(19)3-5-15(13)21-18(14)24/h3,5,7-8,20H,4,6H2,1-2H3,(H,21,24)(H,22,23)/b14-8-
InChIKeyCQXPYMNBBOWLME-ZSOIEALJSA-N
MW389.25 g/mol
LogP3.90
Rot. Bonds4

About 3-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid

3-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 5329146) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is 3-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID5329146
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Name3-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(C)c1CCC(=O)O
InChIInChI=1S/C18H17BrN2O3/c1-9-12(4-6-17(22)23)10(2)20-16(9)8-14-13-7-11(19)3-5-15(13)21-18(14)24/h3,5,7-8,20H,4,6H2,1-2H3,(H,21,24)(H,22,23)/b14-8-
InChIKeyCQXPYMNBBOWLME-ZSOIEALJSA-N
XLogP3.90
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Orantinib
CID 5329099
Su5402
CID 5289418
Indolin-2-one deriv. 9b
CID 5329164
3-Substituted indolin-2-one 9b
CID 5329135
3-Substituted indolin-2-one 11a
CID 5329138
3-[2,4-dimethyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 5329150
Vegfr 2 kinase inhibitor II
CID 5329155
Indolin-2-one deriv. 9a
CID 5329163
Indolin-2-one deriv. 9f
CID 5329168
3-(5-{[(3Z)-5-(carbamoylamino)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrol-3-yl)propanoic acid
CID 11440050
3-(2,4-Dimethyl-5-((2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl)-1H-pyrrol-3-yl)propanoic acid
CID 206042
(Z)-3-(4-Methyl-2-((2-oxoindolin-3-ylidene)-methyl)-1H-pyrrol-3-yl)propanoic acid
CID 5307

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid (CID 5329146) is 3-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is CQXPYMNBBOWLME-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-9-12(4-6-17(22)23)10(2)20-16(9)8-14-13-7-11(19)3-5-15(13)21-18(14)24/h3,5,7-8,20H,4,6H2,1-2H3,(H,21,24)(H,22,23)/b14-8-.
What are the key properties of 3-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
3-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 389.25 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 5329146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).