N-[2-[8-(bromomethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-9H-pyrido[3,4-b]indole-3-carboxamide

C33H22BrF3N6O3 — CID 142651343

About N-[2-[8-(bromomethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-9H-pyrido[3,4-b]indole-3-carboxamide

N-[2-[8-(bromomethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 142651343) has the molecular formula C33H22BrF3N6O3 and a molecular weight of 687.48 g/mol. Its IUPAC name is N-[2-[8-(bromomethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[8-(bromomethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
• PubChem CID: 142651343
• Molecular Formula: C33H22BrF3N6O3
• Molecular Weight: 687.48 g/mol
• Exact Mass: 686.09
• IUPAC Name: N-[2-[8-(bromomethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
• SMILES: O=C(Nc1ccc2[nH]c(C(=O)N3CC(CBr)c4c3cc(O)c3[nH]c(C(F)(F)F)cc43)cc2c1)c1cc2c(cn1)[nH]c1ccccc12
• InChI: InChI=1S/C33H22BrF3N6O3/c34-12-16-14-43(26-11-27(44)30-20(29(16)26)10-28(42-30)33(35,36)37)32(46)24-8-15-7-17(5-6-21(15)40-24)39-31(45)23-9-19-18-3-1-2-4-22(18)41-25(19)13-38-23/h1-11,13,16,40-42,44H,12,14H2,(H,39,45)
• InChIKey: UHUAYXGBYNEFSH-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 129.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.48
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[8-(bromomethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?

The IUPAC name of N-[2-[8-(bromomethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-9H-pyrido[3,4-b]indole-3-carboxamide (CID 142651343) is N-[2-[8-(bromomethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-9H-pyrido[3,4-b]indole-3-carboxamide.

What is the SMILES notation for N-[2-[8-(bromomethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?

The canonical SMILES for N-[2-[8-(bromomethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-9H-pyrido[3,4-b]indole-3-carboxamide is O=C(Nc1ccc2[nH]c(C(=O)N3CC(CBr)c4c3cc(O)c3[nH]c(C(F)(F)F)cc43)cc2c1)c1cc2c(cn1)[nH]c1ccccc12.

What is the InChIKey of N-[2-[8-(bromomethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?

The InChIKey is UHUAYXGBYNEFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22BrF3N6O3/c34-12-16-14-43(26-11-27(44)30-20(29(16)26)10-28(42-30)33(35,36)37)32(46)24-8-15-7-17(5-6-21(15)40-24)39-31(45)23-9-19-18-3-1-2-4-22(18)41-25(19)13-38-23/h1-11,13,16,40-42,44H,12,14H2,(H,39,45).

What are the key properties of N-[2-[8-(bromomethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-9H-pyrido[3,4-b]indole-3-carboxamide?

N-[2-[8-(bromomethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 687.48 g/mol, XLogP of 7.79, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[8-(bromomethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 142651343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).