N-(2,6-dibromo-4-propan-2-ylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C23H25Br2N3O — CID 3787826

About N-(2,6-dibromo-4-propan-2-ylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

N-(2,6-dibromo-4-propan-2-ylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 3787826) has the molecular formula C23H25Br2N3O and a molecular weight of 519.28 g/mol. Its IUPAC name is N-(2,6-dibromo-4-propan-2-ylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dibromo-4-propan-2-ylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• PubChem CID: 3787826
• Molecular Formula: C23H25Br2N3O
• Molecular Weight: 519.28 g/mol
• Exact Mass: 517.04
• IUPAC Name: N-(2,6-dibromo-4-propan-2-ylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• SMILES: CCC1c2[nH]c3ccccc3c2CCN1C(=O)Nc1c(Br)cc(C(C)C)cc1Br
• InChI: InChI=1S/C23H25Br2N3O/c1-4-20-21-16(15-7-5-6-8-19(15)26-21)9-10-28(20)23(29)27-22-17(24)11-14(13(2)3)12-18(22)25/h5-8,11-13,20,26H,4,9-10H2,1-3H3,(H,27,29)
• InChIKey: KADPDWGOUUISEL-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.28
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-propan-2-ylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The IUPAC name of N-(2,6-dibromo-4-propan-2-ylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 3787826) is N-(2,6-dibromo-4-propan-2-ylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

What is the SMILES notation for N-(2,6-dibromo-4-propan-2-ylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The canonical SMILES for N-(2,6-dibromo-4-propan-2-ylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is CCC1c2[nH]c3ccccc3c2CCN1C(=O)Nc1c(Br)cc(C(C)C)cc1Br.

What is the InChIKey of N-(2,6-dibromo-4-propan-2-ylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The InChIKey is KADPDWGOUUISEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Br2N3O/c1-4-20-21-16(15-7-5-6-8-19(15)26-21)9-10-28(20)23(29)27-22-17(24)11-14(13(2)3)12-18(22)25/h5-8,11-13,20,26H,4,9-10H2,1-3H3,(H,27,29).

What are the key properties of N-(2,6-dibromo-4-propan-2-ylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

N-(2,6-dibromo-4-propan-2-ylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 519.28 g/mol, XLogP of 7.36, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dibromo-4-propan-2-ylphenyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 3787826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).