tert-butyl 7-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indazole-3-carbonyl]amino]heptanoate

C21H30N4O3S — CID 10645718

IUPACtert-butyl 7-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indazole-3-carbonyl]amino]heptanoate
SMILES[H]/N=C(\SC)c1ccc2c(C(=O)NCCCCCCC(=O)OC(C)(C)C)n[nH]c2c1
InChIInChI=1S/C21H30N4O3S/c1-21(2,3)28-17(26)9-7-5-6-8-12-23-20(27)18-15-11-10-14(19(22)29-4)13-16(15)24-25-18/h10-11,13,22H,5-9,12H2,1-4H3,(H,23,27)(H,24,25)/b22-19-
InChIKeyNKDZBHCVZKAIIL-QOCHGBHMSA-N
MW418.56 g/mol
LogP4.27
Rot. Bonds9

About tert-butyl 7-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indazole-3-carbonyl]amino]heptanoate

tert-butyl 7-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indazole-3-carbonyl]amino]heptanoate (PubChem CID 10645718) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is tert-butyl 7-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indazole-3-carbonyl]amino]heptanoate.

Molecular Properties

Compound Nametert-butyl 7-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indazole-3-carbonyl]amino]heptanoate
PubChem CID10645718
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Nametert-butyl 7-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indazole-3-carbonyl]amino]heptanoate
SMILES[H]/N=C(\SC)c1ccc2c(C(=O)NCCCCCCC(=O)OC(C)(C)C)n[nH]c2c1
InChIInChI=1S/C21H30N4O3S/c1-21(2,3)28-17(26)9-7-5-6-8-12-23-20(27)18-15-11-10-14(19(22)29-4)13-16(15)24-25-18/h10-11,13,22H,5-9,12H2,1-4H3,(H,23,27)(H,24,25)/b22-19-
InChIKeyNKDZBHCVZKAIIL-QOCHGBHMSA-N
XLogP4.27
TPSA107.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 7-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indazole-3-carbonyl]amino]heptanoate with MolForge

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Related Compounds

ethyl 4-(1H-indazole-3-carbonylamino)butanoate
CID 60637293
tert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate
CID 159141473
tert-butyl 3-[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]propanoate
CID 22480139
methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate
CID 31840944
tert-butyl 3-[[5-[3-(methylcarbamoyl)-1H-indazol-6-yl]-2-(trideuteriomethoxy)pyridine-3-carbonyl]amino]propanoate
CID 175664700
N-(4-aminobutyl)-1H-indazole-3-carboxamide
CID 64982743
6-methoxy-N-propyl-1H-indazole-3-carboxamide
CID 110469559
tert-butyl 7-[[4-(pyridin-2-ylmethylsulfamoyl)benzoyl]amino]heptanoate
CID 170959729
methyl 6-(1H-indazole-6-carbonylamino)hexanoate
CID 43423425
N-(3-amino-3-oxopropyl)-1H-indazole-3-carboxamide
CID 63081541
tert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111829866
tert-butyl 7-[[2-(4-cyanoanilino)acetyl]amino]heptanoate
CID 10760938

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indazole-3-carbonyl]amino]heptanoate?
The IUPAC name of tert-butyl 7-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indazole-3-carbonyl]amino]heptanoate (CID 10645718) is tert-butyl 7-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indazole-3-carbonyl]amino]heptanoate.
What is the SMILES notation for tert-butyl 7-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indazole-3-carbonyl]amino]heptanoate?
The canonical SMILES for tert-butyl 7-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indazole-3-carbonyl]amino]heptanoate is [H]/N=C(\SC)c1ccc2c(C(=O)NCCCCCCC(=O)OC(C)(C)C)n[nH]c2c1.
What is the InChIKey of tert-butyl 7-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indazole-3-carbonyl]amino]heptanoate?
The InChIKey is NKDZBHCVZKAIIL-QOCHGBHMSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-21(2,3)28-17(26)9-7-5-6-8-12-23-20(27)18-15-11-10-14(19(22)29-4)13-16(15)24-25-18/h10-11,13,22H,5-9,12H2,1-4H3,(H,23,27)(H,24,25)/b22-19-.
What are the key properties of tert-butyl 7-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indazole-3-carbonyl]amino]heptanoate?
tert-butyl 7-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indazole-3-carbonyl]amino]heptanoate has a molecular weight of 418.56 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indazole-3-carbonyl]amino]heptanoate is sourced from PubChem (CID 10645718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).