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

C17H15BrN2O3 — CID 5329135

IUPAC3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCc1c[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1CCC(=O)O
InChIInChI=1S/C17H15BrN2O3/c1-9-8-19-15(11(9)3-5-16(21)22)7-13-12-6-10(18)2-4-14(12)20-17(13)23/h2,4,6-8,19H,3,5H2,1H3,(H,20,23)(H,21,22)/b13-7-
InChIKeyMLCYRSPCPRZKNI-QPEQYQDCSA-N
MW375.22 g/mol
LogP3.60
Rot. Bonds4

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

3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 5329135) has the molecular formula C17H15BrN2O3 and a molecular weight of 375.22 g/mol. Its IUPAC name is 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID5329135
Molecular FormulaC17H15BrN2O3
Molecular Weight375.22 g/mol
Exact Mass374.03
IUPAC Name3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCc1c[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1CCC(=O)O
InChIInChI=1S/C17H15BrN2O3/c1-9-8-19-15(11(9)3-5-16(21)22)7-13-12-6-10(18)2-4-14(12)20-17(13)23/h2,4,6-8,19H,3,5H2,1H3,(H,20,23)(H,21,22)/b13-7-
InChIKeyMLCYRSPCPRZKNI-QPEQYQDCSA-N
XLogP3.60
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 53.60
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

Orantinib
CID 5329099
Su5402
CID 5289418
5-Bromo-3-indoleacetic acid
CID 96734
5-Bromo-DL-tryptophan
CID 96735
Indolin-2-one deriv. 9b
CID 5329164
5-Bromo-L-tryptophan
CID 644329
3-Substituted indolin-2-one 9a
CID 5329134
3-Substituted indolin-2-one 11a
CID 5329138
3-Substituted indolin-2-one 11e
CID 5329142
3-[5-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
CID 5329146
Pyrrollylactam indolinone driv. 16i
CID 5331100
3-(5-{[(3Z)-5-(carbamoylamino)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid
CID 11325683

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 5329135) is 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is Cc1c[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1CCC(=O)O.
What is the InChIKey of 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is MLCYRSPCPRZKNI-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H15BrN2O3/c1-9-8-19-15(11(9)3-5-16(21)22)7-13-12-6-10(18)2-4-14(12)20-17(13)23/h2,4,6-8,19H,3,5H2,1H3,(H,20,23)(H,21,22)/b13-7-.
What are the key properties of 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 375.22 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 5329135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).