5,6-dichloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one

C32H32Cl2N4O7S — CID 67445437

About 5,6-dichloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one

5,6-dichloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (PubChem CID 67445437) has the molecular formula C32H32Cl2N4O7S and a molecular weight of 687.60 g/mol. Its IUPAC name is 5,6-dichloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.

Molecular Properties

• Compound Name: 5,6-dichloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
• PubChem CID: 67445437
• Molecular Formula: C32H32Cl2N4O7S
• Molecular Weight: 687.60 g/mol
• Exact Mass: 686.14
• IUPAC Name: 5,6-dichloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
• SMILES: COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CNCCO)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)c(Cl)cc32)cc1
• InChI: InChI=1S/C32H32Cl2N4O7S/c1-43-21-6-8-22(9-7-21)46(41,42)38-28-18-26(34)25(33)17-23(28)32(31(38)40,37-13-3-4-27(37)30-36-12-15-45-30)24-16-20(19-35-11-14-39)5-10-29(24)44-2/h5-10,12,15-18,27,35,39H,3-4,11,13-14,19H2,1-2H3/t27-,32?/m0/s1
• InChIKey: AAQHYJZFAYOCNS-BSXJZHEVSA-N
• XLogP: 4.90
• TPSA: 134.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.60
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?

The IUPAC name of 5,6-dichloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (CID 67445437) is 5,6-dichloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.

What is the SMILES notation for 5,6-dichloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?

The canonical SMILES for 5,6-dichloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CNCCO)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)c(Cl)cc32)cc1.

What is the InChIKey of 5,6-dichloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?

The InChIKey is AAQHYJZFAYOCNS-BSXJZHEVSA-N. The full InChI is InChI=1S/C32H32Cl2N4O7S/c1-43-21-6-8-22(9-7-21)46(41,42)38-28-18-26(34)25(33)17-23(28)32(31(38)40,37-13-3-4-27(37)30-36-12-15-45-30)24-16-20(19-35-11-14-39)5-10-29(24)44-2/h5-10,12,15-18,27,35,39H,3-4,11,13-14,19H2,1-2H3/t27-,32?/m0/s1.

What are the key properties of 5,6-dichloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?

5,6-dichloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one has a molecular weight of 687.60 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dichloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is sourced from PubChem (CID 67445437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).