N'-[(3S)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(2R)-2-hydroxypropyl]oxamide

C15H18BrN3O4 — CID 98195724

IUPACN'-[(3S)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(2R)-2-hydroxypropyl]oxamide
SMILESCCN1C(=O)[C@@H](NC(=O)C(=O)NC[C@@H](C)O)c2cc(Br)ccc21
InChIInChI=1S/C15H18BrN3O4/c1-3-19-11-5-4-9(16)6-10(11)12(15(19)23)18-14(22)13(21)17-7-8(2)20/h4-6,8,12,20H,3,7H2,1-2H3,(H,17,21)(H,18,22)/t8-,12+/m1/s1
InChIKeyIMKPOKLMVZNCMW-PELKAZGASA-N
MW384.23 g/mol
LogP0.47
Rot. Bonds4

About N'-[(3S)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(2R)-2-hydroxypropyl]oxamide

N'-[(3S)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(2R)-2-hydroxypropyl]oxamide (PubChem CID 98195724) has the molecular formula C15H18BrN3O4 and a molecular weight of 384.23 g/mol. Its IUPAC name is N'-[(3S)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(2R)-2-hydroxypropyl]oxamide.

Molecular Properties

Compound NameN'-[(3S)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(2R)-2-hydroxypropyl]oxamide
PubChem CID98195724
Molecular FormulaC15H18BrN3O4
Molecular Weight384.23 g/mol
Exact Mass383.05
IUPAC NameN'-[(3S)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(2R)-2-hydroxypropyl]oxamide
SMILESCCN1C(=O)[C@@H](NC(=O)C(=O)NC[C@@H](C)O)c2cc(Br)ccc21
InChIInChI=1S/C15H18BrN3O4/c1-3-19-11-5-4-9(16)6-10(11)12(15(19)23)18-14(22)13(21)17-7-8(2)20/h4-6,8,12,20H,3,7H2,1-2H3,(H,17,21)(H,18,22)/t8-,12+/m1/s1
InChIKeyIMKPOKLMVZNCMW-PELKAZGASA-N
XLogP0.47
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(2R)-2-hydroxypropyl]oxamide?
The IUPAC name of N'-[(3S)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(2R)-2-hydroxypropyl]oxamide (CID 98195724) is N'-[(3S)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(2R)-2-hydroxypropyl]oxamide.
What is the SMILES notation for N'-[(3S)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(2R)-2-hydroxypropyl]oxamide?
The canonical SMILES for N'-[(3S)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(2R)-2-hydroxypropyl]oxamide is CCN1C(=O)[C@@H](NC(=O)C(=O)NC[C@@H](C)O)c2cc(Br)ccc21.
What is the InChIKey of N'-[(3S)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(2R)-2-hydroxypropyl]oxamide?
The InChIKey is IMKPOKLMVZNCMW-PELKAZGASA-N. The full InChI is InChI=1S/C15H18BrN3O4/c1-3-19-11-5-4-9(16)6-10(11)12(15(19)23)18-14(22)13(21)17-7-8(2)20/h4-6,8,12,20H,3,7H2,1-2H3,(H,17,21)(H,18,22)/t8-,12+/m1/s1.
What are the key properties of N'-[(3S)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(2R)-2-hydroxypropyl]oxamide?
N'-[(3S)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(2R)-2-hydroxypropyl]oxamide has a molecular weight of 384.23 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]-N-[(2R)-2-hydroxypropyl]oxamide is sourced from PubChem (CID 98195724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).