(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide

C23H24N2O5S — CID 118174909

IUPAC(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCn1ccc2cc(C#Cc3ccc(CO)cc3)ccc21)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C23H24N2O5S/c1-23(22(27)24-28,31(2,29)30)12-14-25-13-11-20-15-18(9-10-21(20)25)6-3-17-4-7-19(16-26)8-5-17/h4-5,7-11,13,15,26,28H,12,14,16H2,1-2H3,(H,24,27)/t23-/m1/s1
InChIKeyIEUQKLKQTJBART-HSZRJFAPSA-N
MW440.52 g/mol
LogP2.23
Rot. Bonds6

About (2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide

(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide (PubChem CID 118174909) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is (2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
PubChem CID118174909
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCn1ccc2cc(C#Cc3ccc(CO)cc3)ccc21)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C23H24N2O5S/c1-23(22(27)24-28,31(2,29)30)12-14-25-13-11-20-15-18(9-10-21(20)25)6-3-17-4-7-19(16-26)8-5-17/h4-5,7-11,13,15,26,28H,12,14,16H2,1-2H3,(H,24,27)/t23-/m1/s1
InChIKeyIEUQKLKQTJBART-HSZRJFAPSA-N
XLogP2.23
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.23
H-Bond Donors ≤ 53
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

N-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126505131
(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
N-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118513559
N-hydroxy-2-methyl-2-methylsulfonyl-4-[2-oxo-4-(2-phenylethynyl)-1-pyridinyl]butanamide
CID 76511437
(2R)-4-(5-but-2-ynoxyindol-1-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 118174836
4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118174825
(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118174875
(2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 118174829
N-hydroxy-4-[6-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 121350928
N-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126505530
N-hydroxy-4-[4-(5-hydroxy-4-methoxypent-1-ynyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 130207889

Frequently Asked Questions

What is the IUPAC name of (2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide (CID 118174909) is (2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide is C[C@@](CCn1ccc2cc(C#Cc3ccc(CO)cc3)ccc21)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is IEUQKLKQTJBART-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-23(22(27)24-28,31(2,29)30)12-14-25-13-11-20-15-18(9-10-21(20)25)6-3-17-4-7-19(16-26)8-5-17/h4-5,7-11,13,15,26,28H,12,14,16H2,1-2H3,(H,24,27)/t23-/m1/s1.
What are the key properties of (2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 440.52 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 118174909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).