5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C29H29Cl2N3O5S — CID 91261867

About 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 91261867) has the molecular formula C29H29Cl2N3O5S and a molecular weight of 602.54 g/mol. Its IUPAC name is 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• PubChem CID: 91261867
• Molecular Formula: C29H29Cl2N3O5S
• Molecular Weight: 602.54 g/mol
• Exact Mass: 601.12
• IUPAC Name: 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• SMILES: COC[C@@H]1CCCN1C(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c1C
• InChI: InChI=1S/C29H29Cl2N3O5S/c1-16-26(32-17(2)27(16)29(36)34-11-5-6-18(34)14-39-3)13-21-20-12-19(9-10-25(20)33-28(21)35)40(37,38)15-22-23(30)7-4-8-24(22)31/h4,7-10,12-13,18,32H,5-6,11,14-15H2,1-3H3,(H,33,35)/t18-/m0/s1
• InChIKey: RRFDCIOGAQWEEJ-SFHVURJKSA-N
• XLogP: 5.66
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.54
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The IUPAC name of 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 91261867) is 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

What is the SMILES notation for 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The canonical SMILES for 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is COC[C@@H]1CCCN1C(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c1C.

What is the InChIKey of 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The InChIKey is RRFDCIOGAQWEEJ-SFHVURJKSA-N. The full InChI is InChI=1S/C29H29Cl2N3O5S/c1-16-26(32-17(2)27(16)29(36)34-11-5-6-18(34)14-39-3)13-21-20-12-19(9-10-25(20)33-28(21)35)40(37,38)15-22-23(30)7-4-8-24(22)31/h4,7-10,12-13,18,32H,5-6,11,14-15H2,1-3H3,(H,33,35)/t18-/m0/s1.

What are the key properties of 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 602.54 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 91261867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).