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

C22H29ClFN3O — CID 71557879

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

1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one (PubChem CID 71557879) has the molecular formula C22H29ClFN3O and a molecular weight of 405.95 g/mol. Its IUPAC name is 1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one
• PubChem CID: 71557879
• Molecular Formula: C22H29ClFN3O
• Molecular Weight: 405.95 g/mol
• Exact Mass: 405.20
• IUPAC Name: 1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one
• SMILES: CC(C)C[C@H]1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CCN1CC[C@H](F)C1
• InChI: InChI=1S/C22H29ClFN3O/c1-14(2)11-20-22-17(18-12-15(23)3-4-19(18)25-22)6-10-27(20)21(28)7-9-26-8-5-16(24)13-26/h3-4,12,14,16,20,25H,5-11,13H2,1-2H3/t16-,20-/m0/s1
• InChIKey: RFOYBZVPESSDAI-JXFKEZNVSA-N
• XLogP: 4.73
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.95
LogP ≤ 5	4.73
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-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one?

The IUPAC name of 1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one (CID 71557879) is 1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one.

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

The canonical SMILES for 1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one is CC(C)C[C@H]1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CCN1CC[C@H](F)C1.

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

The InChIKey is RFOYBZVPESSDAI-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H29ClFN3O/c1-14(2)11-20-22-17(18-12-15(23)3-4-19(18)25-22)6-10-27(20)21(28)7-9-26-8-5-16(24)13-26/h3-4,12,14,16,20,25H,5-11,13H2,1-2H3/t16-,20-/m0/s1.

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

1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one has a molecular weight of 405.95 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 71557879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).