2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide

C26H23N5O2 — CID 166914331

IUPAC2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
SMILESC=C(CN1Cc2c(-c3cc(-c4ccccc4)c4cnn(C)c4c3)ccc(N)c2C1=O)C(N)=O
InChIInChI=1S/C26H23N5O2/c1-15(25(28)32)13-31-14-21-18(8-9-22(27)24(21)26(31)33)17-10-19(16-6-4-3-5-7-16)20-12-29-30(2)23(20)11-17/h3-12H,1,13-14,27H2,2H3,(H2,28,32)
InChIKeyZIIBGYGXVIRWMF-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.49
Rot. Bonds5

About 2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide

2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide (PubChem CID 166914331) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
PubChem CID166914331
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Name2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
SMILESC=C(CN1Cc2c(-c3cc(-c4ccccc4)c4cnn(C)c4c3)ccc(N)c2C1=O)C(N)=O
InChIInChI=1S/C26H23N5O2/c1-15(25(28)32)13-31-14-21-18(8-9-22(27)24(21)26(31)33)17-10-19(16-6-4-3-5-7-16)20-12-29-30(2)23(20)11-17/h3-12H,1,13-14,27H2,2H3,(H2,28,32)
InChIKeyZIIBGYGXVIRWMF-UHFFFAOYSA-N
XLogP3.49
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 24958200
2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide
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CID 44251554
1,4-Dihydro-1'-(1H-indazol-5-ylcarbonyl)-1-(1-methylethyl)spiro(5H-indazole-5,4'-piperidin)-7(6H)-one
CID 52934178
Epz005687
CID 60160561
2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
CID 130301863
5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide
CID 132169624
N-ethyl-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389971
hCB1 Inhibitor, 2{1,1,8}
CID 11465875
c-Niraparib
CID 124081212
7-[(1E)-1-(methoxyimino)ethyl]-19-methyl-3,13,19,20-tetraazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17,20-octaen-14-one
CID 44447876
7-[(E)-N-hydroxy-C-methylcarbonimidoyl]-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 44447880

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide?
The IUPAC name of 2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide (CID 166914331) is 2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide is C=C(CN1Cc2c(-c3cc(-c4ccccc4)c4cnn(C)c4c3)ccc(N)c2C1=O)C(N)=O.
What is the InChIKey of 2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide?
The InChIKey is ZIIBGYGXVIRWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-15(25(28)32)13-31-14-21-18(8-9-22(27)24(21)26(31)33)17-10-19(16-6-4-3-5-7-16)20-12-29-30(2)23(20)11-17/h3-12H,1,13-14,27H2,2H3,(H2,28,32).
What are the key properties of 2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide?
2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide has a molecular weight of 437.50 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 166914331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).