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

C24H26N2O5S — CID 126505131

IUPACN-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@H](O)c1ccc(C#Cc2ccc3c(ccn3CCC(C)(C(=O)NO)S(C)(=O)=O)c2)cc1
InChIInChI=1S/C24H26N2O5S/c1-17(27)20-9-6-18(7-10-20)4-5-19-8-11-22-21(16-19)12-14-26(22)15-13-24(2,23(28)25-29)32(3,30)31/h6-12,14,16-17,27,29H,13,15H2,1-3H3,(H,25,28)/t17-,24?/m0/s1
InChIKeyIVUMVJKIGYKZAN-KEJDIYNNSA-N
MW454.55 g/mol
LogP2.79
Rot. Bonds6

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

N-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide (PubChem CID 126505131) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound NameN-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
PubChem CID126505131
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC NameN-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@H](O)c1ccc(C#Cc2ccc3c(ccn3CCC(C)(C(=O)NO)S(C)(=O)=O)c2)cc1
InChIInChI=1S/C24H26N2O5S/c1-17(27)20-9-6-18(7-10-20)4-5-19-8-11-22-21(16-19)12-14-26(22)15-13-24(2,23(28)25-29)32(3,30)31/h6-12,14,16-17,27,29H,13,15H2,1-3H3,(H,25,28)/t17-,24?/m0/s1
InChIKeyIVUMVJKIGYKZAN-KEJDIYNNSA-N
XLogP2.79
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.79
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

(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118174909
(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-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
(2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 118174829
4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118174825
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
N-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118513559
N-hydroxy-4-[4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 118659516
N-hydroxy-2-methyl-2-methylsulfonyl-4-[2-oxo-4-(2,3,6-trifluorophenyl)-1-pyridinyl]butanamide
CID 140597348

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of N-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide (CID 126505131) is N-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for N-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for N-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide is C[C@H](O)c1ccc(C#Cc2ccc3c(ccn3CCC(C)(C(=O)NO)S(C)(=O)=O)c2)cc1.
What is the InChIKey of N-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is IVUMVJKIGYKZAN-KEJDIYNNSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-17(27)20-9-6-18(7-10-20)4-5-19-8-11-22-21(16-19)12-14-26(22)15-13-24(2,23(28)25-29)32(3,30)31/h6-12,14,16-17,27,29H,13,15H2,1-3H3,(H,25,28)/t17-,24?/m0/s1.
What are the key properties of N-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
N-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 454.55 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 126505131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).