N-[1-(3-chlorophenyl)ethyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide

C30H32ClN5O3 — CID 123959613

About N-[1-(3-chlorophenyl)ethyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide

N-[1-(3-chlorophenyl)ethyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide (PubChem CID 123959613) has the molecular formula C30H32ClN5O3 and a molecular weight of 546.07 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-chlorophenyl)ethyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide
• PubChem CID: 123959613
• Molecular Formula: C30H32ClN5O3
• Molecular Weight: 546.07 g/mol
• Exact Mass: 545.22
• IUPAC Name: N-[1-(3-chlorophenyl)ethyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(C(=O)NC(C)c4cccc(Cl)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C30H32ClN5O3/c1-17-26(32-19(3)27(17)30(39)36-12-10-35(4)11-13-36)16-24-23-15-21(8-9-25(23)34-29(24)38)28(37)33-18(2)20-6-5-7-22(31)14-20/h5-9,14-16,18,32H,10-13H2,1-4H3,(H,33,37)(H,34,38)
• InChIKey: GGXHSNKRGXJYCC-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 97.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.07
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide?

The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide (CID 123959613) is N-[1-(3-chlorophenyl)ethyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide.

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

The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide is Cc1[nH]c(C=C2C(=O)Nc3ccc(C(=O)NC(C)c4cccc(Cl)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1.

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

The InChIKey is GGXHSNKRGXJYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O3/c1-17-26(32-19(3)27(17)30(39)36-12-10-35(4)11-13-36)16-24-23-15-21(8-9-25(23)34-29(24)38)28(37)33-18(2)20-6-5-7-22(31)14-20/h5-9,14-16,18,32H,10-13H2,1-4H3,(H,33,37)(H,34,38).

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

N-[1-(3-chlorophenyl)ethyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide has a molecular weight of 546.07 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-chlorophenyl)ethyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide is sourced from PubChem (CID 123959613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).