(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(7-chloro-3-methyl-1H-indol-2-yl)methanone

C29H31ClN4O — CID 110063811

About (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(7-chloro-3-methyl-1H-indol-2-yl)methanone

(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(7-chloro-3-methyl-1H-indol-2-yl)methanone (PubChem CID 110063811) has the molecular formula C29H31ClN4O and a molecular weight of 487.05 g/mol. Its IUPAC name is (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(7-chloro-3-methyl-1H-indol-2-yl)methanone.

Molecular Properties

• Compound Name: (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(7-chloro-3-methyl-1H-indol-2-yl)methanone
• PubChem CID: 110063811
• Molecular Formula: C29H31ClN4O
• Molecular Weight: 487.05 g/mol
• Exact Mass: 486.22
• IUPAC Name: (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(7-chloro-3-methyl-1H-indol-2-yl)methanone
• SMILES: Cc1c(C(=O)N2CCN(Cc3ccccc3)CCCNc3ccccc3C2)[nH]c2c(Cl)cccc12
• InChI: InChI=1S/C29H31ClN4O/c1-21-24-12-7-13-25(30)28(24)32-27(21)29(35)34-18-17-33(19-22-9-3-2-4-10-22)16-8-15-31-26-14-6-5-11-23(26)20-34/h2-7,9-14,31-32H,8,15-20H2,1H3
• InChIKey: PGQIAMOLRXKJDF-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 51.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.05
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(7-chloro-3-methyl-1H-indol-2-yl)methanone?

The IUPAC name of (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(7-chloro-3-methyl-1H-indol-2-yl)methanone (CID 110063811) is (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(7-chloro-3-methyl-1H-indol-2-yl)methanone.

What is the SMILES notation for (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(7-chloro-3-methyl-1H-indol-2-yl)methanone?

The canonical SMILES for (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(7-chloro-3-methyl-1H-indol-2-yl)methanone is Cc1c(C(=O)N2CCN(Cc3ccccc3)CCCNc3ccccc3C2)[nH]c2c(Cl)cccc12.

What is the InChIKey of (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(7-chloro-3-methyl-1H-indol-2-yl)methanone?

The InChIKey is PGQIAMOLRXKJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O/c1-21-24-12-7-13-25(30)28(24)32-27(21)29(35)34-18-17-33(19-22-9-3-2-4-10-22)16-8-15-31-26-14-6-5-11-23(26)20-34/h2-7,9-14,31-32H,8,15-20H2,1H3.

What are the key properties of (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(7-chloro-3-methyl-1H-indol-2-yl)methanone?

(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(7-chloro-3-methyl-1H-indol-2-yl)methanone has a molecular weight of 487.05 g/mol, XLogP of 6.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(7-chloro-3-methyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 110063811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).