(3E)-6-chloro-3-[[2,5-dimethyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrol-3-yl]methylidene]-1H-indol-2-one

C28H26ClN5O — CID 2353729

About (3E)-6-chloro-3-[[2,5-dimethyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrol-3-yl]methylidene]-1H-indol-2-one

(3E)-6-chloro-3-[[2,5-dimethyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrol-3-yl]methylidene]-1H-indol-2-one (PubChem CID 2353729) has the molecular formula C28H26ClN5O and a molecular weight of 484.00 g/mol. Its IUPAC name is (3E)-6-chloro-3-[[2,5-dimethyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrol-3-yl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: (3E)-6-chloro-3-[[2,5-dimethyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrol-3-yl]methylidene]-1H-indol-2-one
• PubChem CID: 2353729
• Molecular Formula: C28H26ClN5O
• Molecular Weight: 484.00 g/mol
• Exact Mass: 483.18
• IUPAC Name: (3E)-6-chloro-3-[[2,5-dimethyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrol-3-yl]methylidene]-1H-indol-2-one
• SMILES: Cc1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c(C)n1-c1ccc(-c2nnc3n2CCCCC3)cc1
• InChI: InChI=1S/C28H26ClN5O/c1-17-14-20(15-24-23-12-9-21(29)16-25(23)30-28(24)35)18(2)34(17)22-10-7-19(8-11-22)27-32-31-26-6-4-3-5-13-33(26)27/h7-12,14-16H,3-6,13H2,1-2H3,(H,30,35)/b24-15+
• InChIKey: HNGJWFCPXBMNGM-BUVRLJJBSA-N
• XLogP: 6.23
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.00
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-6-chloro-3-[[2,5-dimethyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrol-3-yl]methylidene]-1H-indol-2-one?

The IUPAC name of (3E)-6-chloro-3-[[2,5-dimethyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrol-3-yl]methylidene]-1H-indol-2-one (CID 2353729) is (3E)-6-chloro-3-[[2,5-dimethyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrol-3-yl]methylidene]-1H-indol-2-one.

What is the SMILES notation for (3E)-6-chloro-3-[[2,5-dimethyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrol-3-yl]methylidene]-1H-indol-2-one?

The canonical SMILES for (3E)-6-chloro-3-[[2,5-dimethyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrol-3-yl]methylidene]-1H-indol-2-one is Cc1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c(C)n1-c1ccc(-c2nnc3n2CCCCC3)cc1.

What is the InChIKey of (3E)-6-chloro-3-[[2,5-dimethyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrol-3-yl]methylidene]-1H-indol-2-one?

The InChIKey is HNGJWFCPXBMNGM-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H26ClN5O/c1-17-14-20(15-24-23-12-9-21(29)16-25(23)30-28(24)35)18(2)34(17)22-10-7-19(8-11-22)27-32-31-26-6-4-3-5-13-33(26)27/h7-12,14-16H,3-6,13H2,1-2H3,(H,30,35)/b24-15+.

What are the key properties of (3E)-6-chloro-3-[[2,5-dimethyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrol-3-yl]methylidene]-1H-indol-2-one?

(3E)-6-chloro-3-[[2,5-dimethyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrol-3-yl]methylidene]-1H-indol-2-one has a molecular weight of 484.00 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-6-chloro-3-[[2,5-dimethyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrol-3-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 2353729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).