[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl] (2Z)-4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-methylpenta-2,4-dienimidate

C30H39FN4O — CID 167072857

About [(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl] (2Z)-4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-methylpenta-2,4-dienimidate

[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl] (2Z)-4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-methylpenta-2,4-dienimidate (PubChem CID 167072857) has the molecular formula C30H39FN4O and a molecular weight of 490.67 g/mol. Its IUPAC name is [(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl] (2Z)-4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-methylpenta-2,4-dienimidate.

Molecular Properties

• Compound Name: [(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl] (2Z)-4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-methylpenta-2,4-dienimidate
• PubChem CID: 167072857
• Molecular Formula: C30H39FN4O
• Molecular Weight: 490.67 g/mol
• Exact Mass: 490.31
• IUPAC Name: [(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl] (2Z)-4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-methylpenta-2,4-dienimidate
• SMILES: C=C(/C=C\C(=N\C)O[C@@H]1CCN(CCCF)C1)[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C12CC(C1)C2
• InChI: InChI=1S/C30H39FN4O/c1-20(9-10-27(32-3)36-23-11-14-34(19-23)13-6-12-31)29-28-25(24-7-4-5-8-26(24)33-28)15-21(2)35(29)30-16-22(17-30)18-30/h4-5,7-10,21-23,29,33H,1,6,11-19H2,2-3H3/b10-9-,32-27-/t21-,22?,23-,29-,30?/m1/s1
• InChIKey: AVDUCXJODROSQQ-HSYHHRCZSA-N
• XLogP: 5.60
• TPSA: 43.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.67
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl] (2Z)-4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-methylpenta-2,4-dienimidate?

The IUPAC name of [(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl] (2Z)-4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-methylpenta-2,4-dienimidate (CID 167072857) is [(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl] (2Z)-4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-methylpenta-2,4-dienimidate.

What is the SMILES notation for [(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl] (2Z)-4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-methylpenta-2,4-dienimidate?

The canonical SMILES for [(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl] (2Z)-4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-methylpenta-2,4-dienimidate is C=C(/C=C\C(=N\C)O[C@@H]1CCN(CCCF)C1)[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C12CC(C1)C2.

What is the InChIKey of [(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl] (2Z)-4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-methylpenta-2,4-dienimidate?

The InChIKey is AVDUCXJODROSQQ-HSYHHRCZSA-N. The full InChI is InChI=1S/C30H39FN4O/c1-20(9-10-27(32-3)36-23-11-14-34(19-23)13-6-12-31)29-28-25(24-7-4-5-8-26(24)33-28)15-21(2)35(29)30-16-22(17-30)18-30/h4-5,7-10,21-23,29,33H,1,6,11-19H2,2-3H3/b10-9-,32-27-/t21-,22?,23-,29-,30?/m1/s1.

What are the key properties of [(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl] (2Z)-4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-methylpenta-2,4-dienimidate?

[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl] (2Z)-4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-methylpenta-2,4-dienimidate has a molecular weight of 490.67 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl] (2Z)-4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-methylpenta-2,4-dienimidate is sourced from PubChem (CID 167072857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).