3H-indol-5-yl-[(1S,13R)-1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone

C28H30N4O — CID 58375200

About 3H-indol-5-yl-[(1S,13R)-1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone

3H-indol-5-yl-[(1S,13R)-1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone (PubChem CID 58375200) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is 3H-indol-5-yl-[(1S,13R)-1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone.

Molecular Properties

• Compound Name: 3H-indol-5-yl-[(1S,13R)-1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone
• PubChem CID: 58375200
• Molecular Formula: C28H30N4O
• Molecular Weight: 438.58 g/mol
• Exact Mass: 438.24
• IUPAC Name: 3H-indol-5-yl-[(1S,13R)-1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone
• SMILES: Cc1nc2cc3c(cc2nc1C)[C@]1(C)CCN(C(=O)c2ccc4c(c2)CC=N4)[C@H](C3)C1(C)C
• InChI: InChI=1S/C28H30N4O/c1-16-17(2)31-24-15-21-20(13-23(24)30-16)14-25-27(3,4)28(21,5)9-11-32(25)26(33)19-6-7-22-18(12-19)8-10-29-22/h6-7,10,12-13,15,25H,8-9,11,14H2,1-5H3/t25-,28+/m1/s1
• InChIKey: GDHDRKKKWQDJGI-NAKRPHOHSA-N
• XLogP: 5.26
• TPSA: 58.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3H-indol-5-yl-[(1S,13R)-1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone?

The IUPAC name of 3H-indol-5-yl-[(1S,13R)-1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone (CID 58375200) is 3H-indol-5-yl-[(1S,13R)-1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone.

What is the SMILES notation for 3H-indol-5-yl-[(1S,13R)-1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone?

The canonical SMILES for 3H-indol-5-yl-[(1S,13R)-1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone is Cc1nc2cc3c(cc2nc1C)[C@]1(C)CCN(C(=O)c2ccc4c(c2)CC=N4)[C@H](C3)C1(C)C.

What is the InChIKey of 3H-indol-5-yl-[(1S,13R)-1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone?

The InChIKey is GDHDRKKKWQDJGI-NAKRPHOHSA-N. The full InChI is InChI=1S/C28H30N4O/c1-16-17(2)31-24-15-21-20(13-23(24)30-16)14-25-27(3,4)28(21,5)9-11-32(25)26(33)19-6-7-22-18(12-19)8-10-29-22/h6-7,10,12-13,15,25H,8-9,11,14H2,1-5H3/t25-,28+/m1/s1.

What are the key properties of 3H-indol-5-yl-[(1S,13R)-1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone?

3H-indol-5-yl-[(1S,13R)-1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone has a molecular weight of 438.58 g/mol, XLogP of 5.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3H-indol-5-yl-[(1S,13R)-1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone is sourced from PubChem (CID 58375200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).