3H-indol-5-yl-[(1R,9S)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

C26H30N2O2 — CID 58375067

About 3H-indol-5-yl-[(1R,9S)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

3H-indol-5-yl-[(1R,9S)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (PubChem CID 58375067) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 3H-indol-5-yl-[(1R,9S)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.

Molecular Properties

• Compound Name: 3H-indol-5-yl-[(1R,9S)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
• PubChem CID: 58375067
• Molecular Formula: C26H30N2O2
• Molecular Weight: 402.54 g/mol
• Exact Mass: 402.23
• IUPAC Name: 3H-indol-5-yl-[(1R,9S)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
• SMILES: COc1cc2c(cc1C)[C@@]1(C)CCN(C(=O)c3ccc4c(c3)CC=N4)[C@@H](C2)C1(C)C
• InChI: InChI=1S/C26H30N2O2/c1-16-12-20-19(14-22(16)30-5)15-23-25(2,3)26(20,4)9-11-28(23)24(29)18-6-7-21-17(13-18)8-10-27-21/h6-7,10,12-14,23H,8-9,11,15H2,1-5H3/t23-,26+/m0/s1
• InChIKey: HDKYQPMQCYAANF-JYFHCDHNSA-N
• XLogP: 5.02
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.54
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3H-indol-5-yl-[(1R,9S)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?

The IUPAC name of 3H-indol-5-yl-[(1R,9S)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (CID 58375067) is 3H-indol-5-yl-[(1R,9S)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.

What is the SMILES notation for 3H-indol-5-yl-[(1R,9S)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?

The canonical SMILES for 3H-indol-5-yl-[(1R,9S)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is COc1cc2c(cc1C)[C@@]1(C)CCN(C(=O)c3ccc4c(c3)CC=N4)[C@@H](C2)C1(C)C.

What is the InChIKey of 3H-indol-5-yl-[(1R,9S)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?

The InChIKey is HDKYQPMQCYAANF-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-16-12-20-19(14-22(16)30-5)15-23-25(2,3)26(20,4)9-11-28(23)24(29)18-6-7-21-17(13-18)8-10-27-21/h6-7,10,12-14,23H,8-9,11,15H2,1-5H3/t23-,26+/m0/s1.

What are the key properties of 3H-indol-5-yl-[(1R,9S)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?

3H-indol-5-yl-[(1R,9S)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone has a molecular weight of 402.54 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3H-indol-5-yl-[(1R,9S)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is sourced from PubChem (CID 58375067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).