5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[2-oxo-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C34H38Cl2N4O4S — CID 91270173

About 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[2-oxo-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[2-oxo-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 91270173) has the molecular formula C34H38Cl2N4O4S and a molecular weight of 669.68 g/mol. Its IUPAC name is 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[2-oxo-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[2-oxo-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• PubChem CID: 91270173
• Molecular Formula: C34H38Cl2N4O4S
• Molecular Weight: 669.68 g/mol
• Exact Mass: 668.20
• IUPAC Name: 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[2-oxo-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1CC(=O)N1CCC[C@@H](CN2CCCC2)C1
• InChI: InChI=1S/C34H38Cl2N4O4S/c1-21-25(17-33(41)40-14-6-7-23(19-40)18-39-12-3-4-13-39)22(2)37-32(21)16-27-26-15-24(10-11-31(26)38-34(27)42)45(43,44)20-28-29(35)8-5-9-30(28)36/h5,8-11,15-16,23,37H,3-4,6-7,12-14,17-20H2,1-2H3,(H,38,42)/t23-/m0/s1
• InChIKey: MYSWNERETRCDNH-QHCPKHFHSA-N
• XLogP: 6.28
• TPSA: 102.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.68
LogP ≤ 5	6.28
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-[[3,5-dimethyl-4-[2-oxo-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The IUPAC name of 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[2-oxo-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 91270173) is 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[2-oxo-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

What is the SMILES notation for 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[2-oxo-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The canonical SMILES for 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[2-oxo-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1CC(=O)N1CCC[C@@H](CN2CCCC2)C1.

What is the InChIKey of 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[2-oxo-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The InChIKey is MYSWNERETRCDNH-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H38Cl2N4O4S/c1-21-25(17-33(41)40-14-6-7-23(19-40)18-39-12-3-4-13-39)22(2)37-32(21)16-27-26-15-24(10-11-31(26)38-34(27)42)45(43,44)20-28-29(35)8-5-9-30(28)36/h5,8-11,15-16,23,37H,3-4,6-7,12-14,17-20H2,1-2H3,(H,38,42)/t23-/m0/s1.

What are the key properties of 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[2-oxo-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[2-oxo-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 669.68 g/mol, XLogP of 6.28, 8 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-[[3,5-dimethyl-4-[2-oxo-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 91270173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).