N'-[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]oxamide

C18H20BrN5O3 — CID 41025245

IUPACN'-[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]oxamide
SMILESCCN1C(=O)[C@H](NC(=O)C(=O)NCc2cn(C)nc2C)c2cc(Br)ccc21
InChIInChI=1S/C18H20BrN5O3/c1-4-24-14-6-5-12(19)7-13(14)15(18(24)27)21-17(26)16(25)20-8-11-9-23(3)22-10(11)2/h5-7,9,15H,4,8H2,1-3H3,(H,20,25)(H,21,26)/t15-/m1/s1
InChIKeyRKJFBUGRVLPEOQ-OAHLLOKOSA-N
MW434.29 g/mol
LogP1.33
Rot. Bonds4

About N'-[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]oxamide

N'-[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]oxamide (PubChem CID 41025245) has the molecular formula C18H20BrN5O3 and a molecular weight of 434.29 g/mol. Its IUPAC name is N'-[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]oxamide
PubChem CID41025245
Molecular FormulaC18H20BrN5O3
Molecular Weight434.29 g/mol
Exact Mass433.07
IUPAC NameN'-[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]oxamide
SMILESCCN1C(=O)[C@H](NC(=O)C(=O)NCc2cn(C)nc2C)c2cc(Br)ccc21
InChIInChI=1S/C18H20BrN5O3/c1-4-24-14-6-5-12(19)7-13(14)15(18(24)27)21-17(26)16(25)20-8-11-9-23(3)22-10(11)2/h5-7,9,15H,4,8H2,1-3H3,(H,20,25)(H,21,26)/t15-/m1/s1
InChIKeyRKJFBUGRVLPEOQ-OAHLLOKOSA-N
XLogP1.33
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromo-1-methyl-1H-pyrazol-5-yl)carbonyl]indoline
CID 903067
2-[(4-bromophenyl)carbamoylamino]-2-cyclopentyl-N-(1,3-dimethylpyrazol-4-yl)acetamide
CID 162654865
1-(4-Bromophenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea
CID 166627363
1-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]-2-methylindoline
CID 3631377
1-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]indoline
CID 903405
6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]indazole-4-carboxamide
CID 77465864
2-(6-bromo-2H-indazol-2-yl)-N-hydroxy-3-phenylpropanamide
CID 126601409
2-(5-bromo-1H-indazol-1-yl)-N-hydroxy-3-phenylpropanamide
CID 126601495
5-Bromo-1-butyl-N-(1-carbamoyl-2,2-dimethyl-propyl)indazole-3-carboxamide
CID 165362223
ADB-5'Br-4en-PINACA
CID 168324960
6-bromo-N-[[4-[[(2R)-2-carbamoylpyrrolidin-1-yl]methyl]-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-1-cyclopentylindazole-4-carboxamide
CID 138404070
US11053226, Example 269
CID 146631228

Frequently Asked Questions

What is the IUPAC name of N'-[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]oxamide?
The IUPAC name of N'-[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]oxamide (CID 41025245) is N'-[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]oxamide.
What is the SMILES notation for N'-[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]oxamide?
The canonical SMILES for N'-[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]oxamide is CCN1C(=O)[C@H](NC(=O)C(=O)NCc2cn(C)nc2C)c2cc(Br)ccc21.
What is the InChIKey of N'-[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]oxamide?
The InChIKey is RKJFBUGRVLPEOQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20BrN5O3/c1-4-24-14-6-5-12(19)7-13(14)15(18(24)27)21-17(26)16(25)20-8-11-9-23(3)22-10(11)2/h5-7,9,15H,4,8H2,1-3H3,(H,20,25)(H,21,26)/t15-/m1/s1.
What are the key properties of N'-[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]oxamide?
N'-[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]oxamide has a molecular weight of 434.29 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]oxamide is sourced from PubChem (CID 41025245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).