(E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]but-2-enamide

C20H17ClN4O — CID 22122449

IUPAC(E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc2ncnc(N3CCc4ccc(Cl)cc43)c2c1
InChIInChI=1S/C20H17ClN4O/c1-2-3-19(26)24-15-6-7-17-16(11-15)20(23-12-22-17)25-9-8-13-4-5-14(21)10-18(13)25/h2-7,10-12H,8-9H2,1H3,(H,24,26)/b3-2+
InChIKeyVJFKERDOAVPACV-NSCUHMNNSA-N
MW364.84 g/mol
LogP4.49
Rot. Bonds3

About (E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]but-2-enamide

(E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]but-2-enamide (PubChem CID 22122449) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is (E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]but-2-enamide
PubChem CID22122449
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name(E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc2ncnc(N3CCc4ccc(Cl)cc43)c2c1
InChIInChI=1S/C20H17ClN4O/c1-2-3-19(26)24-15-6-7-17-16(11-15)20(23-12-22-17)25-9-8-13-4-5-14(21)10-18(13)25/h2-7,10-12H,8-9H2,1H3,(H,24,26)/b3-2+
InChIKeyVJFKERDOAVPACV-NSCUHMNNSA-N
XLogP4.49
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]but-2-enamide?
The IUPAC name of (E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]but-2-enamide (CID 22122449) is (E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]but-2-enamide?
The canonical SMILES for (E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]but-2-enamide is C/C=C/C(=O)Nc1ccc2ncnc(N3CCc4ccc(Cl)cc43)c2c1.
What is the InChIKey of (E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]but-2-enamide?
The InChIKey is VJFKERDOAVPACV-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H17ClN4O/c1-2-3-19(26)24-15-6-7-17-16(11-15)20(23-12-22-17)25-9-8-13-4-5-14(21)10-18(13)25/h2-7,10-12H,8-9H2,1H3,(H,24,26)/b3-2+.
What are the key properties of (E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]but-2-enamide?
(E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]but-2-enamide has a molecular weight of 364.84 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 22122449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).