2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxy-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide

C26H29N3O5S — CID 10300346

IUPAC2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxy-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide
SMILESCC#CCOc1ccc(S(=O)C(CCCCNC(=O)Cc2c[nH]c3ccccc23)C(=O)NO)cc1
InChIInChI=1S/C26H29N3O5S/c1-2-3-16-34-20-11-13-21(14-12-20)35(33)24(26(31)29-32)10-6-7-15-27-25(30)17-19-18-28-23-9-5-4-8-22(19)23/h4-5,8-9,11-14,18,24,28,32H,6-7,10,15-17H2,1H3,(H,27,30)(H,29,31)
InChIKeyBMLZCPWNCNXXRV-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.08
Rot. Bonds12

About 2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxy-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide

2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxy-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide (PubChem CID 10300346) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxy-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide.

Molecular Properties

Compound Name2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxy-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide
PubChem CID10300346
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxy-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide
SMILESCC#CCOc1ccc(S(=O)C(CCCCNC(=O)Cc2c[nH]c3ccccc23)C(=O)NO)cc1
InChIInChI=1S/C26H29N3O5S/c1-2-3-16-34-20-11-13-21(14-12-20)35(33)24(26(31)29-32)10-6-7-15-27-25(30)17-19-18-28-23-9-5-4-8-22(19)23/h4-5,8-9,11-14,18,24,28,32H,6-7,10,15-17H2,1H3,(H,27,30)(H,29,31)
InChIKeyBMLZCPWNCNXXRV-UHFFFAOYSA-N
XLogP3.08
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxy-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide with MolForge

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Related Compounds

N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-9H-xanthene-9-carboxamide
CID 10209315
N-but-2-ynyl-2-(1H-indol-3-yl)acetamide;ethane
CID 143542035
N-[4-(4-fluorophenoxy)butyl]-2-(1H-indol-3-yl)acetamide
CID 17405014
N-(5,6-dihydroxy-6-methylheptyl)-2-(1H-indol-3-yl)acetamide
CID 71392573
N-(4,4-diethoxybutyl)-2-(1H-indol-3-yl)acetamide
CID 23660155
N-hex-5-ynyl-2-(1H-indol-3-yl)acetamide
CID 113256112
N-(4,4-diphenylbutyl)-2-(1H-indol-3-yl)acetamide
CID 178070448
N-[2-(4-ethylphenoxy)ethyl]-2-(1H-indol-3-yl)acetamide
CID 113100092
(2S)-N-(6-acetamidohexyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide
CID 10091557
hydroxylamine;6-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid
CID 70007907
N-(4-amino-5-hydroxyhex-5-enyl)-2-(1H-indol-3-yl)acetamide
CID 144920872
N-(4,4-dimethylpent-2-ynyl)-2-(1H-indol-3-yl)acetamide
CID 58790355

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxy-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide?
The IUPAC name of 2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxy-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide (CID 10300346) is 2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxy-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide.
What is the SMILES notation for 2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxy-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide?
The canonical SMILES for 2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxy-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide is CC#CCOc1ccc(S(=O)C(CCCCNC(=O)Cc2c[nH]c3ccccc23)C(=O)NO)cc1.
What is the InChIKey of 2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxy-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide?
The InChIKey is BMLZCPWNCNXXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-2-3-16-34-20-11-13-21(14-12-20)35(33)24(26(31)29-32)10-6-7-15-27-25(30)17-19-18-28-23-9-5-4-8-22(19)23/h4-5,8-9,11-14,18,24,28,32H,6-7,10,15-17H2,1H3,(H,27,30)(H,29,31).
What are the key properties of 2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxy-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide?
2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxy-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide has a molecular weight of 495.60 g/mol, XLogP of 3.08, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxy-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanamide is sourced from PubChem (CID 10300346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).