[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone

C26H22FN5O — CID 42530121

IUPAC[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
SMILESCn1cccc1-c1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2F)[nH]n1
InChIInChI=1S/C26H22FN5O/c1-31-13-6-11-23(31)21-15-22(30-29-21)26(33)32-14-12-17-16-7-3-5-10-20(16)28-24(17)25(32)18-8-2-4-9-19(18)27/h2-11,13,15,25,28H,12,14H2,1H3,(H,29,30)/t25-/m1/s1
InChIKeyDVJLOUZOFMYLQK-RUZDIDTESA-N
MW439.49 g/mol
LogP4.82
Rot. Bonds3

About [(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone

[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone (PubChem CID 42530121) has the molecular formula C26H22FN5O and a molecular weight of 439.49 g/mol. Its IUPAC name is [(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
PubChem CID42530121
Molecular FormulaC26H22FN5O
Molecular Weight439.49 g/mol
Exact Mass439.18
IUPAC Name[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
SMILESCn1cccc1-c1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2F)[nH]n1
InChIInChI=1S/C26H22FN5O/c1-31-13-6-11-23(31)21-15-22(30-29-21)26(33)32-14-12-17-16-7-3-5-10-20(16)28-24(17)25(32)18-8-2-4-9-19(18)27/h2-11,13,15,25,28H,12,14H2,1H3,(H,29,30)/t25-/m1/s1
InChIKeyDVJLOUZOFMYLQK-RUZDIDTESA-N
XLogP4.82
TPSA69.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone (CID 42530121) is [(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone is Cn1cccc1-c1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2F)[nH]n1.
What is the InChIKey of [(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone?
The InChIKey is DVJLOUZOFMYLQK-RUZDIDTESA-N. The full InChI is InChI=1S/C26H22FN5O/c1-31-13-6-11-23(31)21-15-22(30-29-21)26(33)32-14-12-17-16-7-3-5-10-20(16)28-24(17)25(32)18-8-2-4-9-19(18)27/h2-11,13,15,25,28H,12,14H2,1H3,(H,29,30)/t25-/m1/s1.
What are the key properties of [(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone?
[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone has a molecular weight of 439.49 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 42530121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).