2-methylpropyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C27H29ClN4O3S — CID 11214630

About 2-methylpropyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

2-methylpropyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 11214630) has the molecular formula C27H29ClN4O3S and a molecular weight of 525.07 g/mol. Its IUPAC name is 2-methylpropyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 11214630
• Molecular Formula: C27H29ClN4O3S
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.16
• IUPAC Name: 2-methylpropyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2nccs2)cc1
• InChI: InChI=1S/C27H29ClN4O3S/c1-17(2)16-35-27(33)32-12-9-21-22-15-19(28)5-8-23(22)31-24(21)25(32)18-3-6-20(7-4-18)34-13-10-29-26-30-11-14-36-26/h3-8,11,14-15,17,25,31H,9-10,12-13,16H2,1-2H3,(H,29,30)
• InChIKey: BILJHYHHBJGJNT-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.07
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of 2-methylpropyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 11214630) is 2-methylpropyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for 2-methylpropyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for 2-methylpropyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2nccs2)cc1.

What is the InChIKey of 2-methylpropyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is BILJHYHHBJGJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3S/c1-17(2)16-35-27(33)32-12-9-21-22-15-19(28)5-8-23(22)31-24(21)25(32)18-3-6-20(7-4-18)34-13-10-29-26-30-11-14-36-26/h3-8,11,14-15,17,25,31H,9-10,12-13,16H2,1-2H3,(H,29,30).

What are the key properties of 2-methylpropyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

2-methylpropyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 525.07 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 11214630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).