(1R,9S)-11-[(1-methylindol-3-yl)methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C27H27N3O — CID 7052063

About (1R,9S)-11-[(1-methylindol-3-yl)methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[(1-methylindol-3-yl)methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7052063) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is (1R,9S)-11-[(1-methylindol-3-yl)methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-[(1-methylindol-3-yl)methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 7052063
• Molecular Formula: C27H27N3O
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.22
• IUPAC Name: (1R,9S)-11-[(1-methylindol-3-yl)methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cn1cc(CN2C[C@@H]3C[C@H](C2)c2c(-c4ccccc4)ccc(=O)n2C3)c2ccccc21
• InChI: InChI=1S/C27H27N3O/c1-28-16-22(23-9-5-6-10-25(23)28)18-29-14-19-13-21(17-29)27-24(20-7-3-2-4-8-20)11-12-26(31)30(27)15-19/h2-12,16,19,21H,13-15,17-18H2,1H3/t19-,21+/m0/s1
• InChIKey: HGCFRDGJLLDXLM-PZJWPPBQSA-N
• XLogP: 4.63
• TPSA: 30.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(1-methylindol-3-yl)methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-[(1-methylindol-3-yl)methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7052063) is (1R,9S)-11-[(1-methylindol-3-yl)methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-[(1-methylindol-3-yl)methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-[(1-methylindol-3-yl)methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1cc(CN2C[C@@H]3C[C@H](C2)c2c(-c4ccccc4)ccc(=O)n2C3)c2ccccc21.

What is the InChIKey of (1R,9S)-11-[(1-methylindol-3-yl)methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is HGCFRDGJLLDXLM-PZJWPPBQSA-N. The full InChI is InChI=1S/C27H27N3O/c1-28-16-22(23-9-5-6-10-25(23)28)18-29-14-19-13-21(17-29)27-24(20-7-3-2-4-8-20)11-12-26(31)30(27)15-19/h2-12,16,19,21H,13-15,17-18H2,1H3/t19-,21+/m0/s1.

What are the key properties of (1R,9S)-11-[(1-methylindol-3-yl)methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-[(1-methylindol-3-yl)methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 409.53 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-[(1-methylindol-3-yl)methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7052063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).