methyl 3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoate

C20H27N3O3 — CID 155882955

IUPACmethyl 3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoate
SMILESC=CCCCn1nc(C(=O)NC(C(=O)OC)C(C)(C)C)c2ccccc21
InChIInChI=1S/C20H27N3O3/c1-6-7-10-13-23-15-12-9-8-11-14(15)16(22-23)18(24)21-17(19(25)26-5)20(2,3)4/h6,8-9,11-12,17H,1,7,10,13H2,2-5H3,(H,21,24)
InChIKeyLWOCBHBFWNGPGM-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.32
Rot. Bonds7

About methyl 3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoate

methyl 3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoate (PubChem CID 155882955) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoate
PubChem CID155882955
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Namemethyl 3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoate
SMILESC=CCCCn1nc(C(=O)NC(C(=O)OC)C(C)(C)C)c2ccccc21
InChIInChI=1S/C20H27N3O3/c1-6-7-10-13-23-15-12-9-8-11-14(15)16(22-23)18(24)21-17(19(25)26-5)20(2,3)4/h6,8-9,11-12,17H,1,7,10,13H2,2-5H3,(H,21,24)
InChIKeyLWOCBHBFWNGPGM-UHFFFAOYSA-N
XLogP3.32
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoate?
The IUPAC name of methyl 3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoate (CID 155882955) is methyl 3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoate?
The canonical SMILES for methyl 3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoate is C=CCCCn1nc(C(=O)NC(C(=O)OC)C(C)(C)C)c2ccccc21.
What is the InChIKey of methyl 3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoate?
The InChIKey is LWOCBHBFWNGPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-6-7-10-13-23-15-12-9-8-11-14(15)16(22-23)18(24)21-17(19(25)26-5)20(2,3)4/h6,8-9,11-12,17H,1,7,10,13H2,2-5H3,(H,21,24).
What are the key properties of methyl 3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoate?
methyl 3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoate has a molecular weight of 357.45 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-2-[(1-pent-4-enylindazole-3-carbonyl)amino]butanoate is sourced from PubChem (CID 155882955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).