3-[[4-[3-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one

C33H36Cl2N4O4S — CID 91558404

About 3-[[4-[3-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one

3-[[4-[3-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one (PubChem CID 91558404) has the molecular formula C33H36Cl2N4O4S and a molecular weight of 655.65 g/mol. Its IUPAC name is 3-[[4-[3-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one.

Molecular Properties

• Compound Name: 3-[[4-[3-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one
• PubChem CID: 91558404
• Molecular Formula: C33H36Cl2N4O4S
• Molecular Weight: 655.65 g/mol
• Exact Mass: 654.18
• IUPAC Name: 3-[[4-[3-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1CCC(=O)N1CCC[C@H]1CNC1CC1
• InChI: InChI=1S/C33H36Cl2N4O4S/c1-19-24(11-13-32(40)39-14-4-5-22(39)17-36-21-8-9-21)20(2)37-31(19)16-26-25-15-23(10-12-30(25)38-33(26)41)44(42,43)18-27-28(34)6-3-7-29(27)35/h3,6-7,10,12,15-16,21-22,36-37H,4-5,8-9,11,13-14,17-18H2,1-2H3,(H,38,41)/t22-/m0/s1
• InChIKey: HINFTRBUSSPRCE-QFIPXVFZSA-N
• XLogP: 6.08
• TPSA: 111.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.65
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
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 3-[[4-[3-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one?

The IUPAC name of 3-[[4-[3-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one (CID 91558404) is 3-[[4-[3-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one.

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

The canonical SMILES for 3-[[4-[3-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one is Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1CCC(=O)N1CCC[C@H]1CNC1CC1.

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

The InChIKey is HINFTRBUSSPRCE-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H36Cl2N4O4S/c1-19-24(11-13-32(40)39-14-4-5-22(39)17-36-21-8-9-21)20(2)37-31(19)16-26-25-15-23(10-12-30(25)38-33(26)41)44(42,43)18-27-28(34)6-3-7-29(27)35/h3,6-7,10,12,15-16,21-22,36-37H,4-5,8-9,11,13-14,17-18H2,1-2H3,(H,38,41)/t22-/m0/s1.

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

3-[[4-[3-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one has a molecular weight of 655.65 g/mol, XLogP of 6.08, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one is sourced from PubChem (CID 91558404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).