ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C27H35BrN4O2 — CID 143312846

About ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 143312846) has the molecular formula C27H35BrN4O2 and a molecular weight of 527.51 g/mol. Its IUPAC name is ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 143312846
• Molecular Formula: C27H35BrN4O2
• Molecular Weight: 527.51 g/mol
• Exact Mass: 526.19
• IUPAC Name: ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(CN(CC)CCN(C)C)cc1
• InChI: InChI=1S/C27H35BrN4O2/c1-5-31(16-15-30(3)4)18-19-7-9-20(10-8-19)26-25-22(13-14-32(26)27(33)34-6-2)23-17-21(28)11-12-24(23)29-25/h7-12,17,26,29H,5-6,13-16,18H2,1-4H3
• InChIKey: CHNFHENELJPWTF-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 51.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.51
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 143312846) is ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(CN(CC)CCN(C)C)cc1.

What is the InChIKey of ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is CHNFHENELJPWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrN4O2/c1-5-31(16-15-30(3)4)18-19-7-9-20(10-8-19)26-25-22(13-14-32(26)27(33)34-6-2)23-17-21(28)11-12-24(23)29-25/h7-12,17,26,29H,5-6,13-16,18H2,1-4H3.

What are the key properties of ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 527.51 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 143312846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).