(2R)-4-(5-but-2-ynoxyindol-1-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C18H22N2O5S — CID 118174836

IUPAC(2R)-4-(5-but-2-ynoxyindol-1-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC#CCOc1ccc2c(ccn2CC[C@](C)(C(=O)NO)S(C)(=O)=O)c1
InChIInChI=1S/C18H22N2O5S/c1-4-5-12-25-15-6-7-16-14(13-15)8-10-20(16)11-9-18(2,17(21)19-22)26(3,23)24/h6-8,10,13,22H,9,11-12H2,1-3H3,(H,19,21)/t18-/m1/s1
InChIKeyDILVRSMEWFYUDO-GOSISDBHSA-N
MW378.45 g/mol
LogP1.74
Rot. Bonds7

About (2R)-4-(5-but-2-ynoxyindol-1-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

(2R)-4-(5-but-2-ynoxyindol-1-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 118174836) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is (2R)-4-(5-but-2-ynoxyindol-1-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-4-(5-but-2-ynoxyindol-1-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID118174836
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name(2R)-4-(5-but-2-ynoxyindol-1-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC#CCOc1ccc2c(ccn2CC[C@](C)(C(=O)NO)S(C)(=O)=O)c1
InChIInChI=1S/C18H22N2O5S/c1-4-5-12-25-15-6-7-16-14(13-15)8-10-20(16)11-9-18(2,17(21)19-22)26(3,23)24/h6-8,10,13,22H,9,11-12H2,1-3H3,(H,19,21)/t18-/m1/s1
InChIKeyDILVRSMEWFYUDO-GOSISDBHSA-N
XLogP1.74
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118174909
N-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126505131
N-hydroxy-4-[4-[6-(3-hydroxypropoxy)naphthalen-2-yl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 90116058
(2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126506228
(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118174831
(2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217838
(2R)-4-[4-[4-(3-cyanopropoxy)phenyl]-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90116425
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-(4-naphthalen-2-yl-2-oxo-1-pyridinyl)butanamide
CID 57325770
(2R)-4-[4-[4-(3,4-dihydroxybutoxy)phenyl]-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90116142
N-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride
CID 137360017
N-hydroxy-4-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 140640897
N-hydroxy-4-[4-[4-(5-hydroxypentoxy)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 90116437

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(5-but-2-ynoxyindol-1-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-4-(5-but-2-ynoxyindol-1-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 118174836) is (2R)-4-(5-but-2-ynoxyindol-1-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-4-(5-but-2-ynoxyindol-1-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-4-(5-but-2-ynoxyindol-1-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CC#CCOc1ccc2c(ccn2CC[C@](C)(C(=O)NO)S(C)(=O)=O)c1.
What is the InChIKey of (2R)-4-(5-but-2-ynoxyindol-1-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is DILVRSMEWFYUDO-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-4-5-12-25-15-6-7-16-14(13-15)8-10-20(16)11-9-18(2,17(21)19-22)26(3,23)24/h6-8,10,13,22H,9,11-12H2,1-3H3,(H,19,21)/t18-/m1/s1.
What are the key properties of (2R)-4-(5-but-2-ynoxyindol-1-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
(2R)-4-(5-but-2-ynoxyindol-1-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 378.45 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(5-but-2-ynoxyindol-1-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 118174836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).