N-[(2S)-3-hydroxy-1-oxo-1-[4-[(2-oxo-1,3-dihydroindol-5-yl)oxy]anilino]propan-2-yl]-methylboronamidic acid

C18H20BN3O5 — CID 58818233

IUPACN-[(2S)-3-hydroxy-1-oxo-1-[4-[(2-oxo-1,3-dihydroindol-5-yl)oxy]anilino]propan-2-yl]-methylboronamidic acid
SMILESCB(O)N[C@@H](CO)C(=O)Nc1ccc(Oc2ccc3c(c2)CC(=O)N3)cc1
InChIInChI=1S/C18H20BN3O5/c1-19(26)22-16(10-23)18(25)20-12-2-4-13(5-3-12)27-14-6-7-15-11(8-14)9-17(24)21-15/h2-8,16,22-23,26H,9-10H2,1H3,(H,20,25)(H,21,24)/t16-/m0/s1
InChIKeyNMZAEELPHUVFPN-INIZCTEOSA-N
MW369.19 g/mol
LogP0.97
Rot. Bonds7

About N-[(2S)-3-hydroxy-1-oxo-1-[4-[(2-oxo-1,3-dihydroindol-5-yl)oxy]anilino]propan-2-yl]-methylboronamidic acid

N-[(2S)-3-hydroxy-1-oxo-1-[4-[(2-oxo-1,3-dihydroindol-5-yl)oxy]anilino]propan-2-yl]-methylboronamidic acid (PubChem CID 58818233) has the molecular formula C18H20BN3O5 and a molecular weight of 369.19 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-oxo-1-[4-[(2-oxo-1,3-dihydroindol-5-yl)oxy]anilino]propan-2-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-oxo-1-[4-[(2-oxo-1,3-dihydroindol-5-yl)oxy]anilino]propan-2-yl]-methylboronamidic acid
PubChem CID58818233
Molecular FormulaC18H20BN3O5
Molecular Weight369.19 g/mol
Exact Mass369.15
IUPAC NameN-[(2S)-3-hydroxy-1-oxo-1-[4-[(2-oxo-1,3-dihydroindol-5-yl)oxy]anilino]propan-2-yl]-methylboronamidic acid
SMILESCB(O)N[C@@H](CO)C(=O)Nc1ccc(Oc2ccc3c(c2)CC(=O)N3)cc1
InChIInChI=1S/C18H20BN3O5/c1-19(26)22-16(10-23)18(25)20-12-2-4-13(5-3-12)27-14-6-7-15-11(8-14)9-17(24)21-15/h2-8,16,22-23,26H,9-10H2,1H3,(H,20,25)(H,21,24)/t16-/m0/s1
InChIKeyNMZAEELPHUVFPN-INIZCTEOSA-N
XLogP0.97
TPSA119.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-oxo-2-[4-[(2-oxo-1,3-dihydroindol-5-yl)oxy]anilino]ethyl]carbamate
CID 71213219
(2R)-2-amino-N-(2-oxo-1,3-dihydroindol-5-yl)propanamide
CID 119281522
(2R)-2-amino-N-(2-oxo-1,3-dihydroindol-5-yl)propanamide;hydrochloride
CID 119281521
3-amino-2-hydroxy-N-(2-oxo-1,3-dihydroindol-5-yl)propanamide
CID 115180257
5-[1-(dimethylamino)-2-hydroxyethyl]-1,3-dihydroindol-2-one
CID 116857239
N-(4-ethoxyphenyl)-4-oxo-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide
CID 110344890
4-amino-N-(2-oxo-1,3-dihydroindol-5-yl)pentanamide
CID 115156546
1-(3,5-dimethoxyphenyl)-3-(2-oxo-1,3-dihydroindol-5-yl)urea
CID 30375542
3-methoxy-2-[(2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]propanoic acid
CID 81086190
1-(2,4-dimethoxyphenyl)-3-(2-oxo-1,3-dihydroindol-5-yl)urea
CID 30375576
1-(2,5-dimethoxyphenyl)-3-(2-oxo-1,3-dihydroindol-5-yl)urea
CID 155113917
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 39419252

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-oxo-1-[4-[(2-oxo-1,3-dihydroindol-5-yl)oxy]anilino]propan-2-yl]-methylboronamidic acid?
The IUPAC name of N-[(2S)-3-hydroxy-1-oxo-1-[4-[(2-oxo-1,3-dihydroindol-5-yl)oxy]anilino]propan-2-yl]-methylboronamidic acid (CID 58818233) is N-[(2S)-3-hydroxy-1-oxo-1-[4-[(2-oxo-1,3-dihydroindol-5-yl)oxy]anilino]propan-2-yl]-methylboronamidic acid.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-oxo-1-[4-[(2-oxo-1,3-dihydroindol-5-yl)oxy]anilino]propan-2-yl]-methylboronamidic acid?
The canonical SMILES for N-[(2S)-3-hydroxy-1-oxo-1-[4-[(2-oxo-1,3-dihydroindol-5-yl)oxy]anilino]propan-2-yl]-methylboronamidic acid is CB(O)N[C@@H](CO)C(=O)Nc1ccc(Oc2ccc3c(c2)CC(=O)N3)cc1.
What is the InChIKey of N-[(2S)-3-hydroxy-1-oxo-1-[4-[(2-oxo-1,3-dihydroindol-5-yl)oxy]anilino]propan-2-yl]-methylboronamidic acid?
The InChIKey is NMZAEELPHUVFPN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20BN3O5/c1-19(26)22-16(10-23)18(25)20-12-2-4-13(5-3-12)27-14-6-7-15-11(8-14)9-17(24)21-15/h2-8,16,22-23,26H,9-10H2,1H3,(H,20,25)(H,21,24)/t16-/m0/s1.
What are the key properties of N-[(2S)-3-hydroxy-1-oxo-1-[4-[(2-oxo-1,3-dihydroindol-5-yl)oxy]anilino]propan-2-yl]-methylboronamidic acid?
N-[(2S)-3-hydroxy-1-oxo-1-[4-[(2-oxo-1,3-dihydroindol-5-yl)oxy]anilino]propan-2-yl]-methylboronamidic acid has a molecular weight of 369.19 g/mol, XLogP of 0.97, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-oxo-1-[4-[(2-oxo-1,3-dihydroindol-5-yl)oxy]anilino]propan-2-yl]-methylboronamidic acid is sourced from PubChem (CID 58818233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).