8-(hydroxymethyl)-5-(1H-indol-3-ylmethyl)-7,14,16-trimethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),8,11,15,18-pentaene-3,17-dione

C32H35N3O3 — CID 163100379

About 8-(hydroxymethyl)-5-(1H-indol-3-ylmethyl)-7,14,16-trimethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),8,11,15,18-pentaene-3,17-dione

8-(hydroxymethyl)-5-(1H-indol-3-ylmethyl)-7,14,16-trimethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),8,11,15,18-pentaene-3,17-dione (PubChem CID 163100379) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is 8-(hydroxymethyl)-5-(1H-indol-3-ylmethyl)-7,14,16-trimethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),8,11,15,18-pentaene-3,17-dione.

Molecular Properties

• Compound Name: 8-(hydroxymethyl)-5-(1H-indol-3-ylmethyl)-7,14,16-trimethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),8,11,15,18-pentaene-3,17-dione
• PubChem CID: 163100379
• Molecular Formula: C32H35N3O3
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.27
• IUPAC Name: 8-(hydroxymethyl)-5-(1H-indol-3-ylmethyl)-7,14,16-trimethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),8,11,15,18-pentaene-3,17-dione
• SMILES: CC1=CC(C)CC=CC2C=C(CO)C(C)C3C(Cc4c[nH]c5ccccc45)NC(=O)C23c2ccc([nH]2)C1=O
• InChI: InChI=1S/C32H35N3O3/c1-18-7-6-8-23-14-22(17-36)20(3)29-27(15-21-16-33-25-10-5-4-9-24(21)25)35-31(38)32(23,29)28-12-11-26(34-28)30(37)19(2)13-18/h4-6,8-14,16,18,20,23,27,29,33-34,36H,7,15,17H2,1-3H3,(H,35,38)
• InChIKey: RUJBSNUQPZHAFN-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 97.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-5-(1H-indol-3-ylmethyl)-7,14,16-trimethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),8,11,15,18-pentaene-3,17-dione?

The IUPAC name of 8-(hydroxymethyl)-5-(1H-indol-3-ylmethyl)-7,14,16-trimethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),8,11,15,18-pentaene-3,17-dione (CID 163100379) is 8-(hydroxymethyl)-5-(1H-indol-3-ylmethyl)-7,14,16-trimethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),8,11,15,18-pentaene-3,17-dione.

What is the SMILES notation for 8-(hydroxymethyl)-5-(1H-indol-3-ylmethyl)-7,14,16-trimethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),8,11,15,18-pentaene-3,17-dione?

The canonical SMILES for 8-(hydroxymethyl)-5-(1H-indol-3-ylmethyl)-7,14,16-trimethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),8,11,15,18-pentaene-3,17-dione is CC1=CC(C)CC=CC2C=C(CO)C(C)C3C(Cc4c[nH]c5ccccc45)NC(=O)C23c2ccc([nH]2)C1=O.

What is the InChIKey of 8-(hydroxymethyl)-5-(1H-indol-3-ylmethyl)-7,14,16-trimethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),8,11,15,18-pentaene-3,17-dione?

The InChIKey is RUJBSNUQPZHAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3/c1-18-7-6-8-23-14-22(17-36)20(3)29-27(15-21-16-33-25-10-5-4-9-24(21)25)35-31(38)32(23,29)28-12-11-26(34-28)30(37)19(2)13-18/h4-6,8-14,16,18,20,23,27,29,33-34,36H,7,15,17H2,1-3H3,(H,35,38).

What are the key properties of 8-(hydroxymethyl)-5-(1H-indol-3-ylmethyl)-7,14,16-trimethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),8,11,15,18-pentaene-3,17-dione?

8-(hydroxymethyl)-5-(1H-indol-3-ylmethyl)-7,14,16-trimethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),8,11,15,18-pentaene-3,17-dione has a molecular weight of 509.65 g/mol, XLogP of 5.00, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(hydroxymethyl)-5-(1H-indol-3-ylmethyl)-7,14,16-trimethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),8,11,15,18-pentaene-3,17-dione is sourced from PubChem (CID 163100379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).