ethyl (2S)-3,3-dimethyl-2-[(1-pentylindazole-3-carbonyl)amino]butanoate

C21H31N3O3 — CID 163203511

IUPACethyl (2S)-3,3-dimethyl-2-[(1-pentylindazole-3-carbonyl)amino]butanoate
SMILESCCCCCn1nc(C(=O)N[C@H](C(=O)OCC)C(C)(C)C)c2ccccc21
InChIInChI=1S/C21H31N3O3/c1-6-8-11-14-24-16-13-10-9-12-15(16)17(23-24)19(25)22-18(21(3,4)5)20(26)27-7-2/h9-10,12-13,18H,6-8,11,14H2,1-5H3,(H,22,25)/t18-/m1/s1
InChIKeyHKKKXLZFEZHHFC-GOSISDBHSA-N
MW373.50 g/mol
LogP3.93
Rot. Bonds8

About ethyl (2S)-3,3-dimethyl-2-[(1-pentylindazole-3-carbonyl)amino]butanoate

ethyl (2S)-3,3-dimethyl-2-[(1-pentylindazole-3-carbonyl)amino]butanoate (PubChem CID 163203511) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is ethyl (2S)-3,3-dimethyl-2-[(1-pentylindazole-3-carbonyl)amino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3-dimethyl-2-[(1-pentylindazole-3-carbonyl)amino]butanoate
PubChem CID163203511
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Nameethyl (2S)-3,3-dimethyl-2-[(1-pentylindazole-3-carbonyl)amino]butanoate
SMILESCCCCCn1nc(C(=O)N[C@H](C(=O)OCC)C(C)(C)C)c2ccccc21
InChIInChI=1S/C21H31N3O3/c1-6-8-11-14-24-16-13-10-9-12-15(16)17(23-24)19(25)22-18(21(3,4)5)20(26)27-7-2/h9-10,12-13,18H,6-8,11,14H2,1-5H3,(H,22,25)/t18-/m1/s1
InChIKeyHKKKXLZFEZHHFC-GOSISDBHSA-N
XLogP3.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3,3-dimethyl-2-[(1-pentylindazole-3-carbonyl)amino]butanoate?
The IUPAC name of ethyl (2S)-3,3-dimethyl-2-[(1-pentylindazole-3-carbonyl)amino]butanoate (CID 163203511) is ethyl (2S)-3,3-dimethyl-2-[(1-pentylindazole-3-carbonyl)amino]butanoate.
What is the SMILES notation for ethyl (2S)-3,3-dimethyl-2-[(1-pentylindazole-3-carbonyl)amino]butanoate?
The canonical SMILES for ethyl (2S)-3,3-dimethyl-2-[(1-pentylindazole-3-carbonyl)amino]butanoate is CCCCCn1nc(C(=O)N[C@H](C(=O)OCC)C(C)(C)C)c2ccccc21.
What is the InChIKey of ethyl (2S)-3,3-dimethyl-2-[(1-pentylindazole-3-carbonyl)amino]butanoate?
The InChIKey is HKKKXLZFEZHHFC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-6-8-11-14-24-16-13-10-9-12-15(16)17(23-24)19(25)22-18(21(3,4)5)20(26)27-7-2/h9-10,12-13,18H,6-8,11,14H2,1-5H3,(H,22,25)/t18-/m1/s1.
What are the key properties of ethyl (2S)-3,3-dimethyl-2-[(1-pentylindazole-3-carbonyl)amino]butanoate?
ethyl (2S)-3,3-dimethyl-2-[(1-pentylindazole-3-carbonyl)amino]butanoate has a molecular weight of 373.50 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3,3-dimethyl-2-[(1-pentylindazole-3-carbonyl)amino]butanoate is sourced from PubChem (CID 163203511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).