(E)-3-amino-4-[1-[3-(methoxymethyl)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide

C23H27N5O2 — CID 170589790

IUPAC(E)-3-amino-4-[1-[3-(methoxymethyl)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide
SMILESCOCc1cccc(/C(C)=N/C(=C(/N)C(C)C(N)=O)c2c(C)ccc3[nH]ncc23)c1
InChIInChI=1S/C23H27N5O2/c1-13-8-9-19-18(11-26-28-19)20(13)22(21(24)14(2)23(25)29)27-15(3)17-7-5-6-16(10-17)12-30-4/h5-11,14H,12,24H2,1-4H3,(H2,25,29)(H,26,28)/b22-21+,27-15+
InChIKeyJXEGMSFUNKOQJQ-ZIFKISHJSA-N
MW405.50 g/mol
LogP3.28
Rot. Bonds7

About (E)-3-amino-4-[1-[3-(methoxymethyl)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide

(E)-3-amino-4-[1-[3-(methoxymethyl)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide (PubChem CID 170589790) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is (E)-3-amino-4-[1-[3-(methoxymethyl)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide.

Molecular Properties

Compound Name(E)-3-amino-4-[1-[3-(methoxymethyl)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide
PubChem CID170589790
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name(E)-3-amino-4-[1-[3-(methoxymethyl)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide
SMILESCOCc1cccc(/C(C)=N/C(=C(/N)C(C)C(N)=O)c2c(C)ccc3[nH]ncc23)c1
InChIInChI=1S/C23H27N5O2/c1-13-8-9-19-18(11-26-28-19)20(13)22(21(24)14(2)23(25)29)27-15(3)17-7-5-6-16(10-17)12-30-4/h5-11,14H,12,24H2,1-4H3,(H2,25,29)(H,26,28)/b22-21+,27-15+
InChIKeyJXEGMSFUNKOQJQ-ZIFKISHJSA-N
XLogP3.28
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (E)-3-amino-4-[1-[3-(methoxymethyl)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide?
The IUPAC name of (E)-3-amino-4-[1-[3-(methoxymethyl)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide (CID 170589790) is (E)-3-amino-4-[1-[3-(methoxymethyl)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide.
What is the SMILES notation for (E)-3-amino-4-[1-[3-(methoxymethyl)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide?
The canonical SMILES for (E)-3-amino-4-[1-[3-(methoxymethyl)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide is COCc1cccc(/C(C)=N/C(=C(/N)C(C)C(N)=O)c2c(C)ccc3[nH]ncc23)c1.
What is the InChIKey of (E)-3-amino-4-[1-[3-(methoxymethyl)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide?
The InChIKey is JXEGMSFUNKOQJQ-ZIFKISHJSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-13-8-9-19-18(11-26-28-19)20(13)22(21(24)14(2)23(25)29)27-15(3)17-7-5-6-16(10-17)12-30-4/h5-11,14H,12,24H2,1-4H3,(H2,25,29)(H,26,28)/b22-21+,27-15+.
What are the key properties of (E)-3-amino-4-[1-[3-(methoxymethyl)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide?
(E)-3-amino-4-[1-[3-(methoxymethyl)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide has a molecular weight of 405.50 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-4-[1-[3-(methoxymethyl)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide is sourced from PubChem (CID 170589790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).