4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide

C26H28N2O4S — CID 118174825

IUPAC4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCn1ccc2cc(C#Cc3ccc([C@H]4C[C@@H]4CO)cc3)ccc21)(C(N)=O)S(C)(=O)=O
InChIInChI=1S/C26H28N2O4S/c1-26(25(27)30,33(2,31)32)12-14-28-13-11-21-15-19(7-10-24(21)28)4-3-18-5-8-20(9-6-18)23-16-22(23)17-29/h5-11,13,15,22-23,29H,12,14,16-17H2,1-2H3,(H2,27,30)/t22-,23-,26?/m1/s1
InChIKeyOJZQUWWGOLXFQK-JIISWEIGSA-N
MW464.59 g/mol
LogP2.82
Rot. Bonds7

About 4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide

4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide (PubChem CID 118174825) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
PubChem CID118174825
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCn1ccc2cc(C#Cc3ccc([C@H]4C[C@@H]4CO)cc3)ccc21)(C(N)=O)S(C)(=O)=O
InChIInChI=1S/C26H28N2O4S/c1-26(25(27)30,33(2,31)32)12-14-28-13-11-21-15-19(7-10-24(21)28)4-3-18-5-8-20(9-6-18)23-16-22(23)17-29/h5-11,13,15,22-23,29H,12,14,16-17H2,1-2H3,(H2,27,30)/t22-,23-,26?/m1/s1
InChIKeyOJZQUWWGOLXFQK-JIISWEIGSA-N
XLogP2.82
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126505530
(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
(2R)-N-hydroxy-4-[6-[2-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 91884582
(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118174831
(2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126506228
N-hydroxy-4-[4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 118659516
(2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 118174829
1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile
CID 114015947
(2R)-4-(5-but-2-ynoxyindol-1-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 118174836
N-hydroxy-2-methyl-2-methylsulfonyl-4-[2-oxo-4-(2-phenylethynyl)-1-pyridinyl]butanamide
CID 76511437
1-(2-methylsulfonylethyl)indole-5-carbonitrile
CID 114015955

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of 4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide (CID 118174825) is 4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for 4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for 4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide is CC(CCn1ccc2cc(C#Cc3ccc([C@H]4C[C@@H]4CO)cc3)ccc21)(C(N)=O)S(C)(=O)=O.
What is the InChIKey of 4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is OJZQUWWGOLXFQK-JIISWEIGSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-26(25(27)30,33(2,31)32)12-14-28-13-11-21-15-19(7-10-24(21)28)4-3-18-5-8-20(9-6-18)23-16-22(23)17-29/h5-11,13,15,22-23,29H,12,14,16-17H2,1-2H3,(H2,27,30)/t22-,23-,26?/m1/s1.
What are the key properties of 4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 464.59 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 118174825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).