[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxo-1-[5-[4-(triazol-2-yl)phenyl]indol-1-yl]butan-2-yl] formate

C23H23N5O6S — CID 140768813

IUPAC[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxo-1-[5-[4-(triazol-2-yl)phenyl]indol-1-yl]butan-2-yl] formate
SMILESC[C@](C(=O)NO)(C(Cn1ccc2cc(-c3ccc(-n4nccn4)cc3)ccc21)OC=O)S(C)(=O)=O
InChIInChI=1S/C23H23N5O6S/c1-23(22(30)26-31,35(2,32)33)21(34-15-29)14-27-12-9-18-13-17(5-8-20(18)27)16-3-6-19(7-4-16)28-24-10-11-25-28/h3-13,15,21,31H,14H2,1-2H3,(H,26,30)/t21?,23-/m1/s1
InChIKeyLVOGJDVSULVMEI-JFGZAKSSSA-N
MW497.53 g/mol
LogP1.74
Rot. Bonds9

About [(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxo-1-[5-[4-(triazol-2-yl)phenyl]indol-1-yl]butan-2-yl] formate

[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxo-1-[5-[4-(triazol-2-yl)phenyl]indol-1-yl]butan-2-yl] formate (PubChem CID 140768813) has the molecular formula C23H23N5O6S and a molecular weight of 497.53 g/mol. Its IUPAC name is [(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxo-1-[5-[4-(triazol-2-yl)phenyl]indol-1-yl]butan-2-yl] formate.

Molecular Properties

Compound Name[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxo-1-[5-[4-(triazol-2-yl)phenyl]indol-1-yl]butan-2-yl] formate
PubChem CID140768813
Molecular FormulaC23H23N5O6S
Molecular Weight497.53 g/mol
Exact Mass497.14
IUPAC Name[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxo-1-[5-[4-(triazol-2-yl)phenyl]indol-1-yl]butan-2-yl] formate
SMILESC[C@](C(=O)NO)(C(Cn1ccc2cc(-c3ccc(-n4nccn4)cc3)ccc21)OC=O)S(C)(=O)=O
InChIInChI=1S/C23H23N5O6S/c1-23(22(30)26-31,35(2,32)33)21(34-15-29)14-27-12-9-18-13-17(5-8-20(18)27)16-3-6-19(7-4-16)28-24-10-11-25-28/h3-13,15,21,31H,14H2,1-2H3,(H,26,30)/t21?,23-/m1/s1
InChIKeyLVOGJDVSULVMEI-JFGZAKSSSA-N
XLogP1.74
TPSA145.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-hydroxy-4-[5-(5-hydroxy-5-methylhexa-1,3-diynyl)indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-[4-(triazol-2-yl)phenyl]indazol-1-yl]butanamide
CID 118174878
(2R)-4-[4-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90115817
N-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride
CID 137360017
(2R)-4-[5-(2-fluoro-4-methoxyphenyl)indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 118174860
N-hydroxy-2-methyl-4-[4-[4-(2-methylpyrazol-3-yl)phenyl]-2-oxo-1-pyridinyl]-2-methylsulfonylbutanamide
CID 140640860
(2R)-4-(5-but-2-ynoxyindol-1-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 118174836
methyl 2-amino-3-(5-chloroindol-1-yl)propanoate
CID 68851611
N-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126505131
(2R)-N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 129217598
N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 129239194
6-[1-(2-methylpropyl)indol-5-yl]pyridine-2-carbaldehyde
CID 118413934
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-(4-naphthalen-2-yl-2-oxo-1-pyridinyl)butanamide
CID 57325770

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxo-1-[5-[4-(triazol-2-yl)phenyl]indol-1-yl]butan-2-yl] formate?
The IUPAC name of [(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxo-1-[5-[4-(triazol-2-yl)phenyl]indol-1-yl]butan-2-yl] formate (CID 140768813) is [(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxo-1-[5-[4-(triazol-2-yl)phenyl]indol-1-yl]butan-2-yl] formate.
What is the SMILES notation for [(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxo-1-[5-[4-(triazol-2-yl)phenyl]indol-1-yl]butan-2-yl] formate?
The canonical SMILES for [(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxo-1-[5-[4-(triazol-2-yl)phenyl]indol-1-yl]butan-2-yl] formate is C[C@](C(=O)NO)(C(Cn1ccc2cc(-c3ccc(-n4nccn4)cc3)ccc21)OC=O)S(C)(=O)=O.
What is the InChIKey of [(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxo-1-[5-[4-(triazol-2-yl)phenyl]indol-1-yl]butan-2-yl] formate?
The InChIKey is LVOGJDVSULVMEI-JFGZAKSSSA-N. The full InChI is InChI=1S/C23H23N5O6S/c1-23(22(30)26-31,35(2,32)33)21(34-15-29)14-27-12-9-18-13-17(5-8-20(18)27)16-3-6-19(7-4-16)28-24-10-11-25-28/h3-13,15,21,31H,14H2,1-2H3,(H,26,30)/t21?,23-/m1/s1.
What are the key properties of [(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxo-1-[5-[4-(triazol-2-yl)phenyl]indol-1-yl]butan-2-yl] formate?
[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxo-1-[5-[4-(triazol-2-yl)phenyl]indol-1-yl]butan-2-yl] formate has a molecular weight of 497.53 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxo-1-[5-[4-(triazol-2-yl)phenyl]indol-1-yl]butan-2-yl] formate is sourced from PubChem (CID 140768813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).