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

C18H17BrN2O5S — CID 11465170

IUPAC3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(CCC(=O)O)c1S(C)(=O)=O
InChIInChI=1S/C18H17BrN2O5S/c1-9-17(27(2,25)26)11(4-6-16(22)23)15(20-9)8-13-12-7-10(19)3-5-14(12)21-18(13)24/h3,5,7-8,20H,4,6H2,1-2H3,(H,21,24)(H,22,23)/b13-8-
InChIKeyUJYUCRADWNQWLB-JYRVWZFOSA-N
MW453.31 g/mol
LogP3.00
Rot. Bonds5

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

3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 11465170) has the molecular formula C18H17BrN2O5S and a molecular weight of 453.31 g/mol. Its IUPAC name is 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID11465170
Molecular FormulaC18H17BrN2O5S
Molecular Weight453.31 g/mol
Exact Mass452.00
IUPAC Name3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(CCC(=O)O)c1S(C)(=O)=O
InChIInChI=1S/C18H17BrN2O5S/c1-9-17(27(2,25)26)11(4-6-16(22)23)15(20-9)8-13-12-7-10(19)3-5-14(12)21-18(13)24/h3,5,7-8,20H,4,6H2,1-2H3,(H,21,24)(H,22,23)/b13-8-
InChIKeyUJYUCRADWNQWLB-JYRVWZFOSA-N
XLogP3.00
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid
CID 73096116
3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-(4-chlorophenyl)sulfonyl-5-methyl-1H-pyrrol-3-yl]propanoic acid
CID 11455625
3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[5-(dimethylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid
CID 59986971
4-(2-carboxyethyl)-5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 54419574
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid
CID 68791663
3-[2,4-dimethyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 5329150
3-[4-acetyl-2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid
CID 68793081
3-[2,4-dimethyl-5-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 69032764
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 67282170
(2-amino-2-oxoethyl) 4-acetyl-5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 67281468
(3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 22500294
3-[2-[[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-3-yl]propanoic acid
CID 72651806

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid (CID 11465170) is 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(CCC(=O)O)c1S(C)(=O)=O.
What is the InChIKey of 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is UJYUCRADWNQWLB-JYRVWZFOSA-N. The full InChI is InChI=1S/C18H17BrN2O5S/c1-9-17(27(2,25)26)11(4-6-16(22)23)15(20-9)8-13-12-7-10(19)3-5-14(12)21-18(13)24/h3,5,7-8,20H,4,6H2,1-2H3,(H,21,24)(H,22,23)/b13-8-.
What are the key properties of 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid?
3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 453.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-methyl-4-methylsulfonyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 11465170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).