6-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1-methylindazole-4-carboxamide

C21H18N6O2 — CID 162528596

IUPAC6-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1-methylindazole-4-carboxamide
SMILESC=C(C#N)CN1Cc2c(-c3cc(C(N)=O)c4cnn(C)c4c3)ccc(N)c2C1=O
InChIInChI=1S/C21H18N6O2/c1-11(7-22)9-27-10-16-13(3-4-17(23)19(16)21(27)29)12-5-14(20(24)28)15-8-25-26(2)18(15)6-12/h3-6,8H,1,9-10,23H2,2H3,(H2,24,28)
InChIKeyWOYBESAPDQCFQM-UHFFFAOYSA-N
MW386.42 g/mol
LogP1.96
Rot. Bonds4

About 6-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1-methylindazole-4-carboxamide

6-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1-methylindazole-4-carboxamide (PubChem CID 162528596) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 6-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1-methylindazole-4-carboxamide.

Molecular Properties

Compound Name6-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1-methylindazole-4-carboxamide
PubChem CID162528596
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name6-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1-methylindazole-4-carboxamide
SMILESC=C(C#N)CN1Cc2c(-c3cc(C(N)=O)c4cnn(C)c4c3)ccc(N)c2C1=O
InChIInChI=1S/C21H18N6O2/c1-11(7-22)9-27-10-16-13(3-4-17(23)19(16)21(27)29)12-5-14(20(24)28)15-8-25-26(2)18(15)6-12/h3-6,8H,1,9-10,23H2,2H3,(H2,24,28)
InChIKeyWOYBESAPDQCFQM-UHFFFAOYSA-N
XLogP1.96
TPSA131.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162529277
6-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-(3-cyanophenyl)-1-methylindazole-4-carboxamide
CID 162528785
2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
CID 166914331
(E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile
CID 162529123
N-[2-(2-cyanoprop-2-enyl)-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-4-yl]acetamide
CID 162528297
3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide
CID 162529491
2-[[4-amino-7-(3,7-dimethyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528936
(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
2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528408
2-[[4-amino-7-(2-amino-1,3-benzothiazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528444
2-[[4-amino-7-(3-ethynyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528877
2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528788

Frequently Asked Questions

What is the IUPAC name of 6-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1-methylindazole-4-carboxamide?
The IUPAC name of 6-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1-methylindazole-4-carboxamide (CID 162528596) is 6-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1-methylindazole-4-carboxamide.
What is the SMILES notation for 6-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1-methylindazole-4-carboxamide?
The canonical SMILES for 6-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1-methylindazole-4-carboxamide is C=C(C#N)CN1Cc2c(-c3cc(C(N)=O)c4cnn(C)c4c3)ccc(N)c2C1=O.
What is the InChIKey of 6-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1-methylindazole-4-carboxamide?
The InChIKey is WOYBESAPDQCFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-11(7-22)9-27-10-16-13(3-4-17(23)19(16)21(27)29)12-5-14(20(24)28)15-8-25-26(2)18(15)6-12/h3-6,8H,1,9-10,23H2,2H3,(H2,24,28).
What are the key properties of 6-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1-methylindazole-4-carboxamide?
6-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1-methylindazole-4-carboxamide has a molecular weight of 386.42 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1-methylindazole-4-carboxamide is sourced from PubChem (CID 162528596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).