23-(5-bromoindol-1-yl)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene

C28H19BrN2O4 — CID 139242591

About 23-(5-bromoindol-1-yl)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene

23-(5-bromoindol-1-yl)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene (PubChem CID 139242591) has the molecular formula C28H19BrN2O4 and a molecular weight of 527.37 g/mol. Its IUPAC name is 23-(5-bromoindol-1-yl)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene.

Molecular Properties

• Compound Name: 23-(5-bromoindol-1-yl)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene
• PubChem CID: 139242591
• Molecular Formula: C28H19BrN2O4
• Molecular Weight: 527.37 g/mol
• Exact Mass: 526.05
• IUPAC Name: 23-(5-bromoindol-1-yl)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene
• SMILES: CN1c2c(ccc3cc4c(cc23)OCO4)-c2ccc3c(c2C1n1ccc2cc(Br)ccc21)OCO3
• InChI: InChI=1S/C28H19BrN2O4/c1-30-26-19(4-2-15-11-23-24(12-20(15)26)34-13-33-23)18-5-7-22-27(35-14-32-22)25(18)28(30)31-9-8-16-10-17(29)3-6-21(16)31/h2-12,28H,13-14H2,1H3
• InChIKey: SVBQNEQOHUEUMK-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 45.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.37
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 23-(5-bromoindol-1-yl)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene?

The IUPAC name of 23-(5-bromoindol-1-yl)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene (CID 139242591) is 23-(5-bromoindol-1-yl)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene.

What is the SMILES notation for 23-(5-bromoindol-1-yl)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene?

The canonical SMILES for 23-(5-bromoindol-1-yl)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene is CN1c2c(ccc3cc4c(cc23)OCO4)-c2ccc3c(c2C1n1ccc2cc(Br)ccc21)OCO3.

What is the InChIKey of 23-(5-bromoindol-1-yl)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene?

The InChIKey is SVBQNEQOHUEUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrN2O4/c1-30-26-19(4-2-15-11-23-24(12-20(15)26)34-13-33-23)18-5-7-22-27(35-14-32-22)25(18)28(30)31-9-8-16-10-17(29)3-6-21(16)31/h2-12,28H,13-14H2,1H3.

What are the key properties of 23-(5-bromoindol-1-yl)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene?

23-(5-bromoindol-1-yl)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene has a molecular weight of 527.37 g/mol, XLogP of 6.68, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(5-bromoindol-1-yl)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene is sourced from PubChem (CID 139242591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).