6-chloro-9-(4-fluorophenyl)-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid

C29H24ClFN4O3S — CID 25062550

About 6-chloro-9-(4-fluorophenyl)-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid

6-chloro-9-(4-fluorophenyl)-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid (PubChem CID 25062550) has the molecular formula C29H24ClFN4O3S and a molecular weight of 563.05 g/mol. Its IUPAC name is 6-chloro-9-(4-fluorophenyl)-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-9-(4-fluorophenyl)-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid
• PubChem CID: 25062550
• Molecular Formula: C29H24ClFN4O3S
• Molecular Weight: 563.05 g/mol
• Exact Mass: 562.12
• IUPAC Name: 6-chloro-9-(4-fluorophenyl)-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid
• SMILES: O=C(O)N1CCc2c(n(-c3ccc(F)cc3)c3ccc(Cl)cc23)C1c1ccc(OCCNc2nccs2)cc1
• InChI: InChI=1S/C29H24ClFN4O3S/c30-19-3-10-25-24(17-19)23-11-14-34(29(36)37)26(27(23)35(25)21-6-4-20(31)5-7-21)18-1-8-22(9-2-18)38-15-12-32-28-33-13-16-39-28/h1-10,13,16-17,26H,11-12,14-15H2,(H,32,33)(H,36,37)
• InChIKey: BLHGLEPIZPFNKU-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.05
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-(4-fluorophenyl)-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid?

The IUPAC name of 6-chloro-9-(4-fluorophenyl)-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid (CID 25062550) is 6-chloro-9-(4-fluorophenyl)-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid.

What is the SMILES notation for 6-chloro-9-(4-fluorophenyl)-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid?

The canonical SMILES for 6-chloro-9-(4-fluorophenyl)-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid is O=C(O)N1CCc2c(n(-c3ccc(F)cc3)c3ccc(Cl)cc23)C1c1ccc(OCCNc2nccs2)cc1.

What is the InChIKey of 6-chloro-9-(4-fluorophenyl)-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid?

The InChIKey is BLHGLEPIZPFNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN4O3S/c30-19-3-10-25-24(17-19)23-11-14-34(29(36)37)26(27(23)35(25)21-6-4-20(31)5-7-21)18-1-8-22(9-2-18)38-15-12-32-28-33-13-16-39-28/h1-10,13,16-17,26H,11-12,14-15H2,(H,32,33)(H,36,37).

What are the key properties of 6-chloro-9-(4-fluorophenyl)-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid?

6-chloro-9-(4-fluorophenyl)-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid has a molecular weight of 563.05 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-9-(4-fluorophenyl)-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid is sourced from PubChem (CID 25062550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).