(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C30H26BrF3N4O3 — CID 99682439

About (4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 99682439) has the molecular formula C30H26BrF3N4O3 and a molecular weight of 627.46 g/mol. Its IUPAC name is (4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

• Compound Name: (4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• PubChem CID: 99682439
• Molecular Formula: C30H26BrF3N4O3
• Molecular Weight: 627.46 g/mol
• Exact Mass: 626.11
• IUPAC Name: (4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
• SMILES: CCn1nc(C)c(Br)c1C(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@@H]1c1ccc(-c2ccccc2C(F)(F)F)o1
• InChI: InChI=1S/C30H26BrF3N4O3/c1-4-38-28(25(31)16(2)36-38)29(39)37-14-13-18-20-15-17(40-3)9-10-22(20)35-26(18)27(37)24-12-11-23(41-24)19-7-5-6-8-21(19)30(32,33)34/h5-12,15,27,35H,4,13-14H2,1-3H3/t27-/m0/s1
• InChIKey: BDVPBZBRZLSNKH-MHZLTWQESA-N
• XLogP: 7.53
• TPSA: 76.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.46
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The IUPAC name of (4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 99682439) is (4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

What is the SMILES notation for (4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The canonical SMILES for (4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is CCn1nc(C)c(Br)c1C(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@@H]1c1ccc(-c2ccccc2C(F)(F)F)o1.

What is the InChIKey of (4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

The InChIKey is BDVPBZBRZLSNKH-MHZLTWQESA-N. The full InChI is InChI=1S/C30H26BrF3N4O3/c1-4-38-28(25(31)16(2)36-38)29(39)37-14-13-18-20-15-17(40-3)9-10-22(20)35-26(18)27(37)24-12-11-23(41-24)19-7-5-6-8-21(19)30(32,33)34/h5-12,15,27,35H,4,13-14H2,1-3H3/t27-/m0/s1.

What are the key properties of (4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?

(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 627.46 g/mol, XLogP of 7.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[(1R)-6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 99682439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).