1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole

C26H27FN6 — CID 70868363

IUPAC1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCn1cc(C2NC(C)(C3=NCC(c4ccc(F)cc4)N3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C26H27FN6/c1-3-33-15-17(13-29-33)23-24-20(19-6-4-5-7-21(19)30-24)12-26(2,32-23)25-28-14-22(31-25)16-8-10-18(27)11-9-16/h4-11,13,15,22-23,30,32H,3,12,14H2,1-2H3,(H,28,31)
InChIKeyYQUUCCQUCZTVEL-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.26
Rot. Bonds4

About 1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole

1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 70868363) has the molecular formula C26H27FN6 and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID70868363
Molecular FormulaC26H27FN6
Molecular Weight442.54 g/mol
Exact Mass442.23
IUPAC Name1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCn1cc(C2NC(C)(C3=NCC(c4ccc(F)cc4)N3)Cc3c2[nH]c2ccccc32)cn1
InChIInChI=1S/C26H27FN6/c1-3-33-15-17(13-29-33)23-24-20(19-6-4-5-7-21(19)30-24)12-26(2,32-23)25-28-14-22(31-25)16-8-10-18(27)11-9-16/h4-11,13,15,22-23,30,32H,3,12,14H2,1-2H3,(H,28,31)
InChIKeyYQUUCCQUCZTVEL-UHFFFAOYSA-N
XLogP4.26
TPSA70.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole (CID 70868363) is 1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole is CCn1cc(C2NC(C)(C3=NCC(c4ccc(F)cc4)N3)Cc3c2[nH]c2ccccc32)cn1.
What is the InChIKey of 1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is YQUUCCQUCZTVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6/c1-3-33-15-17(13-29-33)23-24-20(19-6-4-5-7-21(19)30-24)12-26(2,32-23)25-28-14-22(31-25)16-8-10-18(27)11-9-16/h4-11,13,15,22-23,30,32H,3,12,14H2,1-2H3,(H,28,31).
What are the key properties of 1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole?
1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 442.54 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrazol-4-yl)-3-[5-(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-methyl-1,2,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 70868363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).