(1R,9S)-11-(1-methylindole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H21N3O2 — CID 99999404

About (1R,9S)-11-(1-methylindole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(1-methylindole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 99999404) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (1R,9S)-11-(1-methylindole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-(1-methylindole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 99999404
• Molecular Formula: C21H21N3O2
• Molecular Weight: 347.42 g/mol
• Exact Mass: 347.16
• IUPAC Name: (1R,9S)-11-(1-methylindole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cn1c(C(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc2ccccc21
• InChI: InChI=1S/C21H21N3O2/c1-22-17-6-3-2-5-15(17)10-19(22)21(26)23-11-14-9-16(13-23)18-7-4-8-20(25)24(18)12-14/h2-8,10,14,16H,9,11-13H2,1H3/t14-,16+/m0/s1
• InChIKey: MEDLIGCWDHFFAS-GOEBONIOSA-N
• XLogP: 2.60
• TPSA: 47.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.42
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(1-methylindole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-(1-methylindole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 99999404) is (1R,9S)-11-(1-methylindole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-(1-methylindole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-(1-methylindole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1c(C(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc2ccccc21.

What is the InChIKey of (1R,9S)-11-(1-methylindole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is MEDLIGCWDHFFAS-GOEBONIOSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-22-17-6-3-2-5-15(17)10-19(22)21(26)23-11-14-9-16(13-23)18-7-4-8-20(25)24(18)12-14/h2-8,10,14,16H,9,11-13H2,1H3/t14-,16+/m0/s1.

What are the key properties of (1R,9S)-11-(1-methylindole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-(1-methylindole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 347.42 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-(1-methylindole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 99999404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).