N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(2,3-dihydro-1-benzofuran-5-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide

C28H29ClN4O4S — CID 90701300

About N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(2,3-dihydro-1-benzofuran-5-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide

N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(2,3-dihydro-1-benzofuran-5-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide (PubChem CID 90701300) has the molecular formula C28H29ClN4O4S and a molecular weight of 553.08 g/mol. Its IUPAC name is N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(2,3-dihydro-1-benzofuran-5-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(2,3-dihydro-1-benzofuran-5-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide
• PubChem CID: 90701300
• Molecular Formula: C28H29ClN4O4S
• Molecular Weight: 553.08 g/mol
• Exact Mass: 552.16
• IUPAC Name: N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(2,3-dihydro-1-benzofuran-5-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide
• SMILES: CN(C)CCN(c1ccc(/N=C(\c2ccc3c(c2)CCO3)C2C(=O)Nc3cc(Cl)ccc32)cc1)S(C)(=O)=O
• InChI: InChI=1S/C28H29ClN4O4S/c1-32(2)13-14-33(38(3,35)36)22-8-6-21(7-9-22)30-27(19-4-11-25-18(16-19)12-15-37-25)26-23-10-5-20(29)17-24(23)31-28(26)34/h4-11,16-17,26H,12-15H2,1-3H3,(H,31,34)/b30-27+
• InChIKey: VAEFHNLRJBKDRG-KDJFERLWSA-N
• XLogP: 4.46
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.08
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(2,3-dihydro-1-benzofuran-5-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide?

The IUPAC name of N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(2,3-dihydro-1-benzofuran-5-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide (CID 90701300) is N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(2,3-dihydro-1-benzofuran-5-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide.

What is the SMILES notation for N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(2,3-dihydro-1-benzofuran-5-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide?

The canonical SMILES for N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(2,3-dihydro-1-benzofuran-5-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide is CN(C)CCN(c1ccc(/N=C(\c2ccc3c(c2)CCO3)C2C(=O)Nc3cc(Cl)ccc32)cc1)S(C)(=O)=O.

What is the InChIKey of N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(2,3-dihydro-1-benzofuran-5-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide?

The InChIKey is VAEFHNLRJBKDRG-KDJFERLWSA-N. The full InChI is InChI=1S/C28H29ClN4O4S/c1-32(2)13-14-33(38(3,35)36)22-8-6-21(7-9-22)30-27(19-4-11-25-18(16-19)12-15-37-25)26-23-10-5-20(29)17-24(23)31-28(26)34/h4-11,16-17,26H,12-15H2,1-3H3,(H,31,34)/b30-27+.

What are the key properties of N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(2,3-dihydro-1-benzofuran-5-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide?

N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(2,3-dihydro-1-benzofuran-5-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide has a molecular weight of 553.08 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(2,3-dihydro-1-benzofuran-5-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide is sourced from PubChem (CID 90701300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).