(E)-N-[4-[(1-benzyl-2,3-dihydroindol-5-yl)amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C33H34N6O2 — CID 11387244

IUPAC(E)-N-[4-[(1-benzyl-2,3-dihydroindol-5-yl)amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc4c(c3)CCN4Cc3ccccc3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C33H34N6O2/c1-4-41-31-19-28-27(18-29(31)37-32(40)11-8-15-38(2)3)33(25(20-34)21-35-28)36-26-12-13-30-24(17-26)14-16-39(30)22-23-9-6-5-7-10-23/h5-13,17-19,21H,4,14-16,22H2,1-3H3,(H,35,36)(H,37,40)/b11-8+
InChIKeyBJAGGLCSYNEXDA-DHZHZOJOSA-N
MW546.68 g/mol
LogP5.87
Rot. Bonds10

About (E)-N-[4-[(1-benzyl-2,3-dihydroindol-5-yl)amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[(1-benzyl-2,3-dihydroindol-5-yl)amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 11387244) has the molecular formula C33H34N6O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is (E)-N-[4-[(1-benzyl-2,3-dihydroindol-5-yl)amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(1-benzyl-2,3-dihydroindol-5-yl)amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID11387244
Molecular FormulaC33H34N6O2
Molecular Weight546.68 g/mol
Exact Mass546.27
IUPAC Name(E)-N-[4-[(1-benzyl-2,3-dihydroindol-5-yl)amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc4c(c3)CCN4Cc3ccccc3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C33H34N6O2/c1-4-41-31-19-28-27(18-29(31)37-32(40)11-8-15-38(2)3)33(25(20-34)21-35-28)36-26-12-13-30-24(17-26)14-16-39(30)22-23-9-6-5-7-10-23/h5-13,17-19,21H,4,14-16,22H2,1-3H3,(H,35,36)(H,37,40)/b11-8+
InChIKeyBJAGGLCSYNEXDA-DHZHZOJOSA-N
XLogP5.87
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(1-benzyl-2,3-dihydroindol-5-yl)amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[(1-benzyl-2,3-dihydroindol-5-yl)amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 11387244) is (E)-N-[4-[(1-benzyl-2,3-dihydroindol-5-yl)amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[(1-benzyl-2,3-dihydroindol-5-yl)amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[(1-benzyl-2,3-dihydroindol-5-yl)amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc4c(c3)CCN4Cc3ccccc3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[4-[(1-benzyl-2,3-dihydroindol-5-yl)amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is BJAGGLCSYNEXDA-DHZHZOJOSA-N. The full InChI is InChI=1S/C33H34N6O2/c1-4-41-31-19-28-27(18-29(31)37-32(40)11-8-15-38(2)3)33(25(20-34)21-35-28)36-26-12-13-30-24(17-26)14-16-39(30)22-23-9-6-5-7-10-23/h5-13,17-19,21H,4,14-16,22H2,1-3H3,(H,35,36)(H,37,40)/b11-8+.
What are the key properties of (E)-N-[4-[(1-benzyl-2,3-dihydroindol-5-yl)amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[(1-benzyl-2,3-dihydroindol-5-yl)amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 546.68 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(1-benzyl-2,3-dihydroindol-5-yl)amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 11387244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).