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

C29H24ClFN4O3S — CID 11180531

IUPAC(4-fluorophenyl) 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2nccs2)cc1
InChIInChI=1S/C29H24ClFN4O3S/c30-19-3-10-25-24(17-19)23-11-14-35(29(36)38-22-8-4-20(31)5-9-22)27(26(23)34-25)18-1-6-21(7-2-18)37-15-12-32-28-33-13-16-39-28/h1-10,13,16-17,27,34H,11-12,14-15H2,(H,32,33)
InChIKeyJFBBWBSGQCPSTK-UHFFFAOYSA-N
MW563.05 g/mol
LogP7.05
Rot. Bonds7

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

(4-fluorophenyl) 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 11180531) has the molecular formula C29H24ClFN4O3S and a molecular weight of 563.05 g/mol. Its IUPAC name is (4-fluorophenyl) 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(4-fluorophenyl) 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID11180531
Molecular FormulaC29H24ClFN4O3S
Molecular Weight563.05 g/mol
Exact Mass562.12
IUPAC Name(4-fluorophenyl) 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2nccs2)cc1
InChIInChI=1S/C29H24ClFN4O3S/c30-19-3-10-25-24(17-19)23-11-14-35(29(36)38-22-8-4-20(31)5-9-22)27(26(23)34-25)18-1-6-21(7-2-18)37-15-12-32-28-33-13-16-39-28/h1-10,13,16-17,27,34H,11-12,14-15H2,(H,32,33)
InChIKeyJFBBWBSGQCPSTK-UHFFFAOYSA-N
XLogP7.05
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.05
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 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 (4-fluorophenyl) 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 11180531) is (4-fluorophenyl) 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 (4-fluorophenyl) 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 (4-fluorophenyl) 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCNc2nccs2)cc1.
What is the InChIKey of (4-fluorophenyl) 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 JFBBWBSGQCPSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN4O3S/c30-19-3-10-25-24(17-19)23-11-14-35(29(36)38-22-8-4-20(31)5-9-22)27(26(23)34-25)18-1-6-21(7-2-18)37-15-12-32-28-33-13-16-39-28/h1-10,13,16-17,27,34H,11-12,14-15H2,(H,32,33).
What are the key properties of (4-fluorophenyl) 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(4-fluorophenyl) 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 563.05 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 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 11180531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).