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

C27H30ClN5O2S — CID 15487008

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

(E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide (PubChem CID 15487008) has the molecular formula C27H30ClN5O2S and a molecular weight of 524.09 g/mol. Its IUPAC name is (E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide
• PubChem CID: 15487008
• Molecular Formula: C27H30ClN5O2S
• Molecular Weight: 524.09 g/mol
• Exact Mass: 523.18
• IUPAC Name: (E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide
• SMILES: O=C(/C=C/CSCCCN1CCOCC1)Nc1ccc2ncnc(N3CCc4ccc(Cl)cc43)c2c1
• InChI: InChI=1S/C27H30ClN5O2S/c28-21-5-4-20-8-10-33(25(20)17-21)27-23-18-22(6-7-24(23)29-19-30-27)31-26(34)3-1-15-36-16-2-9-32-11-13-35-14-12-32/h1,3-7,17-19H,2,8-16H2,(H,31,34)/b3-1+
• InChIKey: XXEQAWVJWKXWDW-HNQUOIGGSA-N
• XLogP: 4.93
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.09
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide?

The IUPAC name of (E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide (CID 15487008) is (E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide.

What is the SMILES notation for (E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide?

The canonical SMILES for (E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide is O=C(/C=C/CSCCCN1CCOCC1)Nc1ccc2ncnc(N3CCc4ccc(Cl)cc43)c2c1.

What is the InChIKey of (E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide?

The InChIKey is XXEQAWVJWKXWDW-HNQUOIGGSA-N. The full InChI is InChI=1S/C27H30ClN5O2S/c28-21-5-4-20-8-10-33(25(20)17-21)27-23-18-22(6-7-24(23)29-19-30-27)31-26(34)3-1-15-36-16-2-9-32-11-13-35-14-12-32/h1,3-7,17-19H,2,8-16H2,(H,31,34)/b3-1+.

What are the key properties of (E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide?

(E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide has a molecular weight of 524.09 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide is sourced from PubChem (CID 15487008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).