6-chloro-1-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothialdehyde

C21H20ClFN2S — CID 143111450

About 6-chloro-1-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothialdehyde

6-chloro-1-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothialdehyde (PubChem CID 143111450) has the molecular formula C21H20ClFN2S and a molecular weight of 386.92 g/mol. Its IUPAC name is 6-chloro-1-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothialdehyde.

Molecular Properties

• Compound Name: 6-chloro-1-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothialdehyde
• PubChem CID: 143111450
• Molecular Formula: C21H20ClFN2S
• Molecular Weight: 386.92 g/mol
• Exact Mass: 386.10
• IUPAC Name: 6-chloro-1-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothialdehyde
• SMILES: CC(C)(F)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C=S)cc1
• InChI: InChI=1S/C21H20ClFN2S/c1-21(2,23)14-5-3-13(4-6-14)20-19-16(9-10-25(20)12-26)17-11-15(22)7-8-18(17)24-19/h3-8,11-12,20,24H,9-10H2,1-2H3
• InChIKey: HEBVPEJRFJHGGK-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 19.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.92
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothialdehyde?

The IUPAC name of 6-chloro-1-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothialdehyde (CID 143111450) is 6-chloro-1-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothialdehyde.

What is the SMILES notation for 6-chloro-1-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothialdehyde?

The canonical SMILES for 6-chloro-1-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothialdehyde is CC(C)(F)c1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C=S)cc1.

What is the InChIKey of 6-chloro-1-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothialdehyde?

The InChIKey is HEBVPEJRFJHGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2S/c1-21(2,23)14-5-3-13(4-6-14)20-19-16(9-10-25(20)12-26)17-11-15(22)7-8-18(17)24-19/h3-8,11-12,20,24H,9-10H2,1-2H3.

What are the key properties of 6-chloro-1-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothialdehyde?

6-chloro-1-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothialdehyde has a molecular weight of 386.92 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[4-(2-fluoropropan-2-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothialdehyde is sourced from PubChem (CID 143111450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).