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

C25H22BrF3N4O2 — CID 46081429

IUPAC(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[6-methoxy-1-(2,4,5-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCCn1nc(C)c(Br)c1C(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1cc(F)c(F)cc1F
InChIInChI=1S/C25H22BrF3N4O2/c1-4-33-24(21(26)12(2)31-33)25(34)32-8-7-14-15-9-13(35-3)5-6-20(15)30-22(14)23(32)16-10-18(28)19(29)11-17(16)27/h5-6,9-11,23,30H,4,7-8H2,1-3H3
InChIKeyMXFBSYOYXYACQE-UHFFFAOYSA-N
MW547.38 g/mol
LogP5.67
Rot. Bonds4

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

(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[6-methoxy-1-(2,4,5-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 46081429) has the molecular formula C25H22BrF3N4O2 and a molecular weight of 547.38 g/mol. Its IUPAC name is (4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[6-methoxy-1-(2,4,5-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[6-methoxy-1-(2,4,5-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID46081429
Molecular FormulaC25H22BrF3N4O2
Molecular Weight547.38 g/mol
Exact Mass546.09
IUPAC Name(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[6-methoxy-1-(2,4,5-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCCn1nc(C)c(Br)c1C(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1cc(F)c(F)cc1F
InChIInChI=1S/C25H22BrF3N4O2/c1-4-33-24(21(26)12(2)31-33)25(34)32-8-7-14-15-9-13(35-3)5-6-20(15)30-22(14)23(32)16-10-18(28)19(29)11-17(16)27/h5-6,9-11,23,30H,4,7-8H2,1-3H3
InChIKeyMXFBSYOYXYACQE-UHFFFAOYSA-N
XLogP5.67
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.38
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[6-methoxy-1-(2,4,5-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[6-methoxy-1-(2,4,5-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 46081429) is (4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[6-methoxy-1-(2,4,5-trifluorophenyl)-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)-[6-methoxy-1-(2,4,5-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[6-methoxy-1-(2,4,5-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is CCn1nc(C)c(Br)c1C(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1cc(F)c(F)cc1F.
What is the InChIKey of (4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[6-methoxy-1-(2,4,5-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is MXFBSYOYXYACQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF3N4O2/c1-4-33-24(21(26)12(2)31-33)25(34)32-8-7-14-15-9-13(35-3)5-6-20(15)30-22(14)23(32)16-10-18(28)19(29)11-17(16)27/h5-6,9-11,23,30H,4,7-8H2,1-3H3.
What are the key properties of (4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[6-methoxy-1-(2,4,5-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[6-methoxy-1-(2,4,5-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 547.38 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-ethyl-3-methylpyrazol-5-yl)-[6-methoxy-1-(2,4,5-trifluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 46081429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).