3,3-dimethyl-2-(1-pent-4-enylindazole-3-carbonyl)iminobutanoic acid;ethane

C21H29N3O3 — CID 169175726

IUPAC3,3-dimethyl-2-(1-pent-4-enylindazole-3-carbonyl)iminobutanoic acid;ethane
SMILESC=CCCCn1nc(C(=O)/N=C(\C(=O)O)C(C)(C)C)c2ccccc21.CC
InChIInChI=1S/C19H23N3O3.C2H6/c1-5-6-9-12-22-14-11-8-7-10-13(14)15(21-22)17(23)20-16(18(24)25)19(2,3)4;1-2/h5,7-8,10-11H,1,6,9,12H2,2-4H3,(H,24,25);1-2H3/b20-16+;
InChIKeyHDEDDUBUCFSJCE-QTNJPTFUSA-N
MW371.48 g/mol
LogP4.74
Rot. Bonds6

About 3,3-dimethyl-2-(1-pent-4-enylindazole-3-carbonyl)iminobutanoic acid;ethane

3,3-dimethyl-2-(1-pent-4-enylindazole-3-carbonyl)iminobutanoic acid;ethane (PubChem CID 169175726) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3,3-dimethyl-2-(1-pent-4-enylindazole-3-carbonyl)iminobutanoic acid;ethane.

Molecular Properties

Compound Name3,3-dimethyl-2-(1-pent-4-enylindazole-3-carbonyl)iminobutanoic acid;ethane
PubChem CID169175726
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name3,3-dimethyl-2-(1-pent-4-enylindazole-3-carbonyl)iminobutanoic acid;ethane
SMILESC=CCCCn1nc(C(=O)/N=C(\C(=O)O)C(C)(C)C)c2ccccc21.CC
InChIInChI=1S/C19H23N3O3.C2H6/c1-5-6-9-12-22-14-11-8-7-10-13(14)15(21-22)17(23)20-16(18(24)25)19(2,3)4;1-2/h5,7-8,10-11H,1,6,9,12H2,2-4H3,(H,24,25);1-2H3/b20-16+;
InChIKeyHDEDDUBUCFSJCE-QTNJPTFUSA-N
XLogP4.74
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(1-pent-4-enylindazole-3-carbonyl)iminobutanoic acid;ethane?
The IUPAC name of 3,3-dimethyl-2-(1-pent-4-enylindazole-3-carbonyl)iminobutanoic acid;ethane (CID 169175726) is 3,3-dimethyl-2-(1-pent-4-enylindazole-3-carbonyl)iminobutanoic acid;ethane.
What is the SMILES notation for 3,3-dimethyl-2-(1-pent-4-enylindazole-3-carbonyl)iminobutanoic acid;ethane?
The canonical SMILES for 3,3-dimethyl-2-(1-pent-4-enylindazole-3-carbonyl)iminobutanoic acid;ethane is C=CCCCn1nc(C(=O)/N=C(\C(=O)O)C(C)(C)C)c2ccccc21.CC.
What is the InChIKey of 3,3-dimethyl-2-(1-pent-4-enylindazole-3-carbonyl)iminobutanoic acid;ethane?
The InChIKey is HDEDDUBUCFSJCE-QTNJPTFUSA-N. The full InChI is InChI=1S/C19H23N3O3.C2H6/c1-5-6-9-12-22-14-11-8-7-10-13(14)15(21-22)17(23)20-16(18(24)25)19(2,3)4;1-2/h5,7-8,10-11H,1,6,9,12H2,2-4H3,(H,24,25);1-2H3/b20-16+;.
What are the key properties of 3,3-dimethyl-2-(1-pent-4-enylindazole-3-carbonyl)iminobutanoic acid;ethane?
3,3-dimethyl-2-(1-pent-4-enylindazole-3-carbonyl)iminobutanoic acid;ethane has a molecular weight of 371.48 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(1-pent-4-enylindazole-3-carbonyl)iminobutanoic acid;ethane is sourced from PubChem (CID 169175726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).