(E)-2-[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindole-2-carbonyl]-3-(4-chlorophenyl)prop-2-enenitrile

C26H18ClN5O2 — CID 162528711

IUPAC(E)-2-[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindole-2-carbonyl]-3-(4-chlorophenyl)prop-2-enenitrile
SMILESCn1ncc2ccc(-c3ccc(N)c4c3CN(C(=O)/C(C#N)=C/c3ccc(Cl)cc3)C4=O)cc21
InChIInChI=1S/C26H18ClN5O2/c1-31-23-11-16(4-5-17(23)13-30-31)20-8-9-22(29)24-21(20)14-32(26(24)34)25(33)18(12-28)10-15-2-6-19(27)7-3-15/h2-11,13H,14,29H2,1H3/b18-10+
InChIKeyRNCSSQFFWVRDAP-VCHYOVAHSA-N
MW467.92 g/mol
LogP4.57
Rot. Bonds3

About (E)-2-[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindole-2-carbonyl]-3-(4-chlorophenyl)prop-2-enenitrile

(E)-2-[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindole-2-carbonyl]-3-(4-chlorophenyl)prop-2-enenitrile (PubChem CID 162528711) has the molecular formula C26H18ClN5O2 and a molecular weight of 467.92 g/mol. Its IUPAC name is (E)-2-[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindole-2-carbonyl]-3-(4-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindole-2-carbonyl]-3-(4-chlorophenyl)prop-2-enenitrile
PubChem CID162528711
Molecular FormulaC26H18ClN5O2
Molecular Weight467.92 g/mol
Exact Mass467.11
IUPAC Name(E)-2-[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindole-2-carbonyl]-3-(4-chlorophenyl)prop-2-enenitrile
SMILESCn1ncc2ccc(-c3ccc(N)c4c3CN(C(=O)/C(C#N)=C/c3ccc(Cl)cc3)C4=O)cc21
InChIInChI=1S/C26H18ClN5O2/c1-31-23-11-16(4-5-17(23)13-30-31)20-8-9-22(29)24-21(20)14-32(26(24)34)25(33)18(12-28)10-15-2-6-19(27)7-3-15/h2-11,13H,14,29H2,1H3/b18-10+
InChIKeyRNCSSQFFWVRDAP-VCHYOVAHSA-N
XLogP4.57
TPSA105.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.92
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
(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
7-amino-4-(1-methylindazol-6-yl)-2-[(E)-3-phenylprop-2-enyl]-3H-isoindol-1-one
CID 162528778
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
2-methylidene-3-[7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]pentanenitrile
CID 162529078
(Z)-2-[[4-amino-7-(4-amino-3,5-dichlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile
CID 162528655
7-methyl-4-(1-methylindazol-6-yl)-2,3-dihydroisoindol-1-one
CID 162528335
7-methoxy-4-(1-methylindazol-6-yl)-2,3-dihydroisoindol-1-one
CID 162529381
2-[[4-amino-7-(1-methyl-4-phenylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
CID 166914331
4-(1-methylindazol-6-yl)-2-[[(2R)-oxiran-2-yl]methyl]-3H-isoindol-1-one
CID 162528916
7-(methylamino)-4-(1-methylindazol-6-yl)-2-[2-(1,3-thiazol-2-yl)prop-2-enyl]-3H-isoindol-1-one
CID 162529500

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindole-2-carbonyl]-3-(4-chlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindole-2-carbonyl]-3-(4-chlorophenyl)prop-2-enenitrile (CID 162528711) is (E)-2-[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindole-2-carbonyl]-3-(4-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindole-2-carbonyl]-3-(4-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindole-2-carbonyl]-3-(4-chlorophenyl)prop-2-enenitrile is Cn1ncc2ccc(-c3ccc(N)c4c3CN(C(=O)/C(C#N)=C/c3ccc(Cl)cc3)C4=O)cc21.
What is the InChIKey of (E)-2-[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindole-2-carbonyl]-3-(4-chlorophenyl)prop-2-enenitrile?
The InChIKey is RNCSSQFFWVRDAP-VCHYOVAHSA-N. The full InChI is InChI=1S/C26H18ClN5O2/c1-31-23-11-16(4-5-17(23)13-30-31)20-8-9-22(29)24-21(20)14-32(26(24)34)25(33)18(12-28)10-15-2-6-19(27)7-3-15/h2-11,13H,14,29H2,1H3/b18-10+.
What are the key properties of (E)-2-[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindole-2-carbonyl]-3-(4-chlorophenyl)prop-2-enenitrile?
(E)-2-[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindole-2-carbonyl]-3-(4-chlorophenyl)prop-2-enenitrile has a molecular weight of 467.92 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindole-2-carbonyl]-3-(4-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 162528711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).