3-[[3,5-dimethyl-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-N-[1-(3-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide

C35H41N5O4 — CID 123753098

About 3-[[3,5-dimethyl-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-N-[1-(3-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide

3-[[3,5-dimethyl-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-N-[1-(3-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide (PubChem CID 123753098) has the molecular formula C35H41N5O4 and a molecular weight of 595.74 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-N-[1-(3-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[3,5-dimethyl-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-N-[1-(3-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
• PubChem CID: 123753098
• Molecular Formula: C35H41N5O4
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.32
• IUPAC Name: 3-[[3,5-dimethyl-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-N-[1-(3-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
• SMILES: COc1cccc(C(C)NC(=O)c2ccc3c(c2)C(=Cc2[nH]c(C)c(C(=O)N4CCCC4CN4CCCC4)c2C)C(=O)N3)c1
• InChI: InChI=1S/C35H41N5O4/c1-21-31(36-23(3)32(21)35(43)40-16-8-10-26(40)20-39-14-5-6-15-39)19-29-28-18-25(12-13-30(28)38-34(29)42)33(41)37-22(2)24-9-7-11-27(17-24)44-4/h7,9,11-13,17-19,22,26,36H,5-6,8,10,14-16,20H2,1-4H3,(H,37,41)(H,38,42)
• InChIKey: GJLOGNCEGFYCRX-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 106.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	5.32
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-[[3,5-dimethyl-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-N-[1-(3-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?

The IUPAC name of 3-[[3,5-dimethyl-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-N-[1-(3-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide (CID 123753098) is 3-[[3,5-dimethyl-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-N-[1-(3-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide.

What is the SMILES notation for 3-[[3,5-dimethyl-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-N-[1-(3-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?

The canonical SMILES for 3-[[3,5-dimethyl-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-N-[1-(3-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide is COc1cccc(C(C)NC(=O)c2ccc3c(c2)C(=Cc2[nH]c(C)c(C(=O)N4CCCC4CN4CCCC4)c2C)C(=O)N3)c1.

What is the InChIKey of 3-[[3,5-dimethyl-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-N-[1-(3-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?

The InChIKey is GJLOGNCEGFYCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O4/c1-21-31(36-23(3)32(21)35(43)40-16-8-10-26(40)20-39-14-5-6-15-39)19-29-28-18-25(12-13-30(28)38-34(29)42)33(41)37-22(2)24-9-7-11-27(17-24)44-4/h7,9,11-13,17-19,22,26,36H,5-6,8,10,14-16,20H2,1-4H3,(H,37,41)(H,38,42).

What are the key properties of 3-[[3,5-dimethyl-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-N-[1-(3-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?

3-[[3,5-dimethyl-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-N-[1-(3-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide has a molecular weight of 595.74 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-dimethyl-4-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-N-[1-(3-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide is sourced from PubChem (CID 123753098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).