tert-butyl 2-[3-acetyl-5-[(Z)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]indazol-1-yl]acetate;ethane;methanol

C23H34N4O4 — CID 142496222

IUPACtert-butyl 2-[3-acetyl-5-[(Z)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]indazol-1-yl]acetate;ethane;methanol
SMILESC=N/C=C(\C=N\C)c1ccc2c(c1)c(C(C)=O)nn2CC(=O)OC(C)(C)C.CC.CO
InChIInChI=1S/C20H24N4O3.C2H6.CH4O/c1-13(25)19-16-9-14(15(10-21-5)11-22-6)7-8-17(16)24(23-19)12-18(26)27-20(2,3)4;2*1-2/h7-11H,5,12H2,1-4,6H3;1-2H3;2H,1H3/b15-10+,22-11+;;
InChIKeyLYDDHMNTBDIAES-WFACJHERSA-N
MW430.55 g/mol
LogP3.96
Rot. Bonds6

About tert-butyl 2-[3-acetyl-5-[(Z)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]indazol-1-yl]acetate;ethane;methanol

tert-butyl 2-[3-acetyl-5-[(Z)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]indazol-1-yl]acetate;ethane;methanol (PubChem CID 142496222) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is tert-butyl 2-[3-acetyl-5-[(Z)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]indazol-1-yl]acetate;ethane;methanol.

Molecular Properties

Compound Nametert-butyl 2-[3-acetyl-5-[(Z)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]indazol-1-yl]acetate;ethane;methanol
PubChem CID142496222
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Nametert-butyl 2-[3-acetyl-5-[(Z)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]indazol-1-yl]acetate;ethane;methanol
SMILESC=N/C=C(\C=N\C)c1ccc2c(c1)c(C(C)=O)nn2CC(=O)OC(C)(C)C.CC.CO
InChIInChI=1S/C20H24N4O3.C2H6.CH4O/c1-13(25)19-16-9-14(15(10-21-5)11-22-6)7-8-17(16)24(23-19)12-18(26)27-20(2,3)4;2*1-2/h7-11H,5,12H2,1-4,6H3;1-2H3;2H,1H3/b15-10+,22-11+;;
InChIKeyLYDDHMNTBDIAES-WFACJHERSA-N
XLogP3.96
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-acetyl-5-[(Z)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]indazol-1-yl]acetate;ethane;methanol?
The IUPAC name of tert-butyl 2-[3-acetyl-5-[(Z)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]indazol-1-yl]acetate;ethane;methanol (CID 142496222) is tert-butyl 2-[3-acetyl-5-[(Z)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]indazol-1-yl]acetate;ethane;methanol.
What is the SMILES notation for tert-butyl 2-[3-acetyl-5-[(Z)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]indazol-1-yl]acetate;ethane;methanol?
The canonical SMILES for tert-butyl 2-[3-acetyl-5-[(Z)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]indazol-1-yl]acetate;ethane;methanol is C=N/C=C(\C=N\C)c1ccc2c(c1)c(C(C)=O)nn2CC(=O)OC(C)(C)C.CC.CO.
What is the InChIKey of tert-butyl 2-[3-acetyl-5-[(Z)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]indazol-1-yl]acetate;ethane;methanol?
The InChIKey is LYDDHMNTBDIAES-WFACJHERSA-N. The full InChI is InChI=1S/C20H24N4O3.C2H6.CH4O/c1-13(25)19-16-9-14(15(10-21-5)11-22-6)7-8-17(16)24(23-19)12-18(26)27-20(2,3)4;2*1-2/h7-11H,5,12H2,1-4,6H3;1-2H3;2H,1H3/b15-10+,22-11+;;.
What are the key properties of tert-butyl 2-[3-acetyl-5-[(Z)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]indazol-1-yl]acetate;ethane;methanol?
tert-butyl 2-[3-acetyl-5-[(Z)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]indazol-1-yl]acetate;ethane;methanol has a molecular weight of 430.55 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-acetyl-5-[(Z)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]indazol-1-yl]acetate;ethane;methanol is sourced from PubChem (CID 142496222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).