6-(3-chloro-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide

C23H19ClFN3 — CID 10111066

About 6-(3-chloro-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide

6-(3-chloro-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide (PubChem CID 10111066) has the molecular formula C23H19ClFN3 and a molecular weight of 391.88 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide.

Molecular Properties

• Compound Name: 6-(3-chloro-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
• PubChem CID: 10111066
• Molecular Formula: C23H19ClFN3
• Molecular Weight: 391.88 g/mol
• Exact Mass: 391.13
• IUPAC Name: 6-(3-chloro-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
• SMILES: [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1ccc(F)c(Cl)c1)N2
• InChI: InChI=1S/C23H19ClFN3/c24-18-11-13(5-7-19(18)25)22-17-9-12-3-1-2-4-15(12)21(17)16-10-14(23(26)27)6-8-20(16)28-22/h1-8,10-11,17,21-22,28H,9H2,(H3,26,27)
• InChIKey: KPFJMJVREHDNHS-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 61.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.88
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?

The IUPAC name of 6-(3-chloro-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide (CID 10111066) is 6-(3-chloro-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide.

What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?

The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1ccc(F)c(Cl)c1)N2.

What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?

The InChIKey is KPFJMJVREHDNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3/c24-18-11-13(5-7-19(18)25)22-17-9-12-3-1-2-4-15(12)21(17)16-10-14(23(26)27)6-8-20(16)28-22/h1-8,10-11,17,21-22,28H,9H2,(H3,26,27).

What are the key properties of 6-(3-chloro-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?

6-(3-chloro-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide has a molecular weight of 391.88 g/mol, XLogP of 5.23, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chloro-4-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide is sourced from PubChem (CID 10111066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).