1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(4-fluoropiperidin-1-yl)propan-1-one

C23H31ClFN3O — CID 78111107

About 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(4-fluoropiperidin-1-yl)propan-1-one

1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(4-fluoropiperidin-1-yl)propan-1-one (PubChem CID 78111107) has the molecular formula C23H31ClFN3O and a molecular weight of 419.97 g/mol. Its IUPAC name is 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(4-fluoropiperidin-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(4-fluoropiperidin-1-yl)propan-1-one
• PubChem CID: 78111107
• Molecular Formula: C23H31ClFN3O
• Molecular Weight: 419.97 g/mol
• Exact Mass: 419.21
• IUPAC Name: 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(4-fluoropiperidin-1-yl)propan-1-one
• SMILES: CC(C)CC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CCN1CCC(F)CC1
• InChI: InChI=1S/C23H31ClFN3O/c1-15(2)13-21-23-18(19-14-16(24)3-4-20(19)26-23)7-12-28(21)22(29)8-11-27-9-5-17(25)6-10-27/h3-4,14-15,17,21,26H,5-13H2,1-2H3
• InChIKey: ALPCYROOCDPHRP-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.97
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(4-fluoropiperidin-1-yl)propan-1-one?

The IUPAC name of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(4-fluoropiperidin-1-yl)propan-1-one (CID 78111107) is 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(4-fluoropiperidin-1-yl)propan-1-one.

What is the SMILES notation for 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(4-fluoropiperidin-1-yl)propan-1-one?

The canonical SMILES for 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(4-fluoropiperidin-1-yl)propan-1-one is CC(C)CC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CCN1CCC(F)CC1.

What is the InChIKey of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(4-fluoropiperidin-1-yl)propan-1-one?

The InChIKey is ALPCYROOCDPHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClFN3O/c1-15(2)13-21-23-18(19-14-16(24)3-4-20(19)26-23)7-12-28(21)22(29)8-11-27-9-5-17(25)6-10-27/h3-4,14-15,17,21,26H,5-13H2,1-2H3.

What are the key properties of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(4-fluoropiperidin-1-yl)propan-1-one?

1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(4-fluoropiperidin-1-yl)propan-1-one has a molecular weight of 419.97 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(4-fluoropiperidin-1-yl)propan-1-one is sourced from PubChem (CID 78111107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).