7-amino-4-(1-methylindazol-6-yl)-2-[(E)-3-phenylprop-2-enyl]-3H-isoindol-1-one

C25H22N4O — CID 162528778

IUPAC7-amino-4-(1-methylindazol-6-yl)-2-[(E)-3-phenylprop-2-enyl]-3H-isoindol-1-one
SMILESCn1ncc2ccc(-c3ccc(N)c4c3CN(C/C=C/c3ccccc3)C4=O)cc21
InChIInChI=1S/C25H22N4O/c1-28-23-14-18(9-10-19(23)15-27-28)20-11-12-22(26)24-21(20)16-29(25(24)30)13-5-8-17-6-3-2-4-7-17/h2-12,14-15H,13,16,26H2,1H3/b8-5+
InChIKeyULHBJXDNWJARFQ-VMPITWQZSA-N
MW394.48 g/mol
LogP4.49
Rot. Bonds4

About 7-amino-4-(1-methylindazol-6-yl)-2-[(E)-3-phenylprop-2-enyl]-3H-isoindol-1-one

7-amino-4-(1-methylindazol-6-yl)-2-[(E)-3-phenylprop-2-enyl]-3H-isoindol-1-one (PubChem CID 162528778) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is 7-amino-4-(1-methylindazol-6-yl)-2-[(E)-3-phenylprop-2-enyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-amino-4-(1-methylindazol-6-yl)-2-[(E)-3-phenylprop-2-enyl]-3H-isoindol-1-one
PubChem CID162528778
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name7-amino-4-(1-methylindazol-6-yl)-2-[(E)-3-phenylprop-2-enyl]-3H-isoindol-1-one
SMILESCn1ncc2ccc(-c3ccc(N)c4c3CN(C/C=C/c3ccccc3)C4=O)cc21
InChIInChI=1S/C25H22N4O/c1-28-23-14-18(9-10-19(23)15-27-28)20-11-12-22(26)24-21(20)16-29(25(24)30)13-5-8-17-6-3-2-4-7-17/h2-12,14-15H,13,16,26H2,1H3/b8-5+
InChIKeyULHBJXDNWJARFQ-VMPITWQZSA-N
XLogP4.49
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile
CID 162529123
2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162529277
(Z)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile
CID 162529051
(E)-2-[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindole-2-carbonyl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 162528711
2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
CID 166914331
7-methyl-4-(1-methylindazol-6-yl)-2,3-dihydroisoindol-1-one
CID 162528335
4-(1-methylindazol-6-yl)-2-[[(2R)-oxiran-2-yl]methyl]-3H-isoindol-1-one
CID 162528916
N-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide
CID 162528297
6-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1-methylindazole-4-carboxamide
CID 162528596
7-methoxy-4-(1-methylindazol-6-yl)-2,3-dihydroisoindol-1-one
CID 162529381
7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one
CID 162529500
7-amino-2-methyl-4-[(E)-2-phenylethenyl]-3H-isoindol-1-one
CID 67255594

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(1-methylindazol-6-yl)-2-[(E)-3-phenylprop-2-enyl]-3H-isoindol-1-one?
The IUPAC name of 7-amino-4-(1-methylindazol-6-yl)-2-[(E)-3-phenylprop-2-enyl]-3H-isoindol-1-one (CID 162528778) is 7-amino-4-(1-methylindazol-6-yl)-2-[(E)-3-phenylprop-2-enyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-amino-4-(1-methylindazol-6-yl)-2-[(E)-3-phenylprop-2-enyl]-3H-isoindol-1-one?
The canonical SMILES for 7-amino-4-(1-methylindazol-6-yl)-2-[(E)-3-phenylprop-2-enyl]-3H-isoindol-1-one is Cn1ncc2ccc(-c3ccc(N)c4c3CN(C/C=C/c3ccccc3)C4=O)cc21.
What is the InChIKey of 7-amino-4-(1-methylindazol-6-yl)-2-[(E)-3-phenylprop-2-enyl]-3H-isoindol-1-one?
The InChIKey is ULHBJXDNWJARFQ-VMPITWQZSA-N. The full InChI is InChI=1S/C25H22N4O/c1-28-23-14-18(9-10-19(23)15-27-28)20-11-12-22(26)24-21(20)16-29(25(24)30)13-5-8-17-6-3-2-4-7-17/h2-12,14-15H,13,16,26H2,1H3/b8-5+.
What are the key properties of 7-amino-4-(1-methylindazol-6-yl)-2-[(E)-3-phenylprop-2-enyl]-3H-isoindol-1-one?
7-amino-4-(1-methylindazol-6-yl)-2-[(E)-3-phenylprop-2-enyl]-3H-isoindol-1-one has a molecular weight of 394.48 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(1-methylindazol-6-yl)-2-[(E)-3-phenylprop-2-enyl]-3H-isoindol-1-one is sourced from PubChem (CID 162528778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).