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

C32H33ClN4O7S — CID 67444728

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

6-chloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (PubChem CID 67444728) has the molecular formula C32H33ClN4O7S and a molecular weight of 653.16 g/mol. Its IUPAC name is 6-chloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.

Molecular Properties

• Compound Name: 6-chloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
• PubChem CID: 67444728
• Molecular Formula: C32H33ClN4O7S
• Molecular Weight: 653.16 g/mol
• Exact Mass: 652.18
• IUPAC Name: 6-chloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
• SMILES: COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CNCCO)ccc3OC)(N3CCCC3c3ncco3)c3ccc(Cl)cc32)cc1
• InChI: InChI=1S/C32H33ClN4O7S/c1-42-23-7-9-24(10-8-23)45(40,41)37-28-19-22(33)6-11-25(28)32(31(37)39,36-15-3-4-27(36)30-35-14-17-44-30)26-18-21(20-34-13-16-38)5-12-29(26)43-2/h5-12,14,17-19,27,34,38H,3-4,13,15-16,20H2,1-2H3
• InChIKey: WRFTUVSMPKCALL-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 134.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.16
LogP ≤ 5	4.24
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 6-chloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?

The IUPAC name of 6-chloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (CID 67444728) is 6-chloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.

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

The canonical SMILES for 6-chloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CNCCO)ccc3OC)(N3CCCC3c3ncco3)c3ccc(Cl)cc32)cc1.

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

The InChIKey is WRFTUVSMPKCALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O7S/c1-42-23-7-9-24(10-8-23)45(40,41)37-28-19-22(33)6-11-25(28)32(31(37)39,36-15-3-4-27(36)30-35-14-17-44-30)26-18-21(20-34-13-16-38)5-12-29(26)43-2/h5-12,14,17-19,27,34,38H,3-4,13,15-16,20H2,1-2H3.

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

6-chloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one has a molecular weight of 653.16 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[5-[(2-hydroxyethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is sourced from PubChem (CID 67444728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).