N-[4-[(1-benzylindol-5-yl)amino]quinazolin-6-yl]but-2-enamide

C27H23N5O — CID 54045069

IUPACN-[4-[(1-benzylindol-5-yl)amino]quinazolin-6-yl]but-2-enamide
SMILESCC=CC(=O)Nc1ccc2ncnc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c2c1
InChIInChI=1S/C27H23N5O/c1-2-6-26(33)30-22-9-11-24-23(16-22)27(29-18-28-24)31-21-10-12-25-20(15-21)13-14-32(25)17-19-7-4-3-5-8-19/h2-16,18H,17H2,1H3,(H,30,33)(H,28,29,31)
InChIKeyLOYXGLRKQXSBEH-UHFFFAOYSA-N
MW433.52 g/mol
LogP5.89
Rot. Bonds6

About N-[4-[(1-benzylindol-5-yl)amino]quinazolin-6-yl]but-2-enamide

N-[4-[(1-benzylindol-5-yl)amino]quinazolin-6-yl]but-2-enamide (PubChem CID 54045069) has the molecular formula C27H23N5O and a molecular weight of 433.52 g/mol. Its IUPAC name is N-[4-[(1-benzylindol-5-yl)amino]quinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound NameN-[4-[(1-benzylindol-5-yl)amino]quinazolin-6-yl]but-2-enamide
PubChem CID54045069
Molecular FormulaC27H23N5O
Molecular Weight433.52 g/mol
Exact Mass433.19
IUPAC NameN-[4-[(1-benzylindol-5-yl)amino]quinazolin-6-yl]but-2-enamide
SMILESCC=CC(=O)Nc1ccc2ncnc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c2c1
InChIInChI=1S/C27H23N5O/c1-2-6-26(33)30-22-9-11-24-23(16-22)27(29-18-28-24)31-21-10-12-25-20(15-21)13-14-32(25)17-19-7-4-3-5-8-19/h2-16,18H,17H2,1H3,(H,30,33)(H,28,29,31)
InChIKeyLOYXGLRKQXSBEH-UHFFFAOYSA-N
XLogP5.89
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[4-[(1-benzylindol-5-yl)amino]quinazolin-6-yl]but-2-enamide?
The IUPAC name of N-[4-[(1-benzylindol-5-yl)amino]quinazolin-6-yl]but-2-enamide (CID 54045069) is N-[4-[(1-benzylindol-5-yl)amino]quinazolin-6-yl]but-2-enamide.
What is the SMILES notation for N-[4-[(1-benzylindol-5-yl)amino]quinazolin-6-yl]but-2-enamide?
The canonical SMILES for N-[4-[(1-benzylindol-5-yl)amino]quinazolin-6-yl]but-2-enamide is CC=CC(=O)Nc1ccc2ncnc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c2c1.
What is the InChIKey of N-[4-[(1-benzylindol-5-yl)amino]quinazolin-6-yl]but-2-enamide?
The InChIKey is LOYXGLRKQXSBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O/c1-2-6-26(33)30-22-9-11-24-23(16-22)27(29-18-28-24)31-21-10-12-25-20(15-21)13-14-32(25)17-19-7-4-3-5-8-19/h2-16,18H,17H2,1H3,(H,30,33)(H,28,29,31).
What are the key properties of N-[4-[(1-benzylindol-5-yl)amino]quinazolin-6-yl]but-2-enamide?
N-[4-[(1-benzylindol-5-yl)amino]quinazolin-6-yl]but-2-enamide has a molecular weight of 433.52 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-benzylindol-5-yl)amino]quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 54045069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).