6-chloro-2-[1-(4-fluorophenoxy)ethenyl]-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C30H27ClFN5O2 — CID 88994011

IUPAC6-chloro-2-[1-(4-fluorophenoxy)ethenyl]-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2cncn2)cc1
InChIInChI=1S/C30H27ClFN5O2/c1-20(39-25-10-6-23(32)7-11-25)37-15-13-26-27-17-22(31)5-12-28(27)35-29(26)30(37)21-3-8-24(9-4-21)38-16-2-14-36-19-33-18-34-36/h3-12,17-19,30,35H,1-2,13-16H2
InChIKeyHBELEEMATVQPJX-UHFFFAOYSA-N
MW544.03 g/mol
LogP6.52
Rot. Bonds9

About 6-chloro-2-[1-(4-fluorophenoxy)ethenyl]-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

6-chloro-2-[1-(4-fluorophenoxy)ethenyl]-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 88994011) has the molecular formula C30H27ClFN5O2 and a molecular weight of 544.03 g/mol. Its IUPAC name is 6-chloro-2-[1-(4-fluorophenoxy)ethenyl]-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name6-chloro-2-[1-(4-fluorophenoxy)ethenyl]-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID88994011
Molecular FormulaC30H27ClFN5O2
Molecular Weight544.03 g/mol
Exact Mass543.18
IUPAC Name6-chloro-2-[1-(4-fluorophenoxy)ethenyl]-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2cncn2)cc1
InChIInChI=1S/C30H27ClFN5O2/c1-20(39-25-10-6-23(32)7-11-25)37-15-13-26-27-17-22(31)5-12-28(27)35-29(26)30(37)21-3-8-24(9-4-21)38-16-2-14-36-19-33-18-34-36/h3-12,17-19,30,35H,1-2,13-16H2
InChIKeyHBELEEMATVQPJX-UHFFFAOYSA-N
XLogP6.52
TPSA68.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.03
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-chloro-2-[1-(4-fluorophenoxy)ethenyl]-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-(4-fluorophenoxy)ethenyl]-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 6-chloro-2-[1-(4-fluorophenoxy)ethenyl]-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 88994011) is 6-chloro-2-[1-(4-fluorophenoxy)ethenyl]-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 6-chloro-2-[1-(4-fluorophenoxy)ethenyl]-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 6-chloro-2-[1-(4-fluorophenoxy)ethenyl]-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is C=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2cncn2)cc1.
What is the InChIKey of 6-chloro-2-[1-(4-fluorophenoxy)ethenyl]-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is HBELEEMATVQPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN5O2/c1-20(39-25-10-6-23(32)7-11-25)37-15-13-26-27-17-22(31)5-12-28(27)35-29(26)30(37)21-3-8-24(9-4-21)38-16-2-14-36-19-33-18-34-36/h3-12,17-19,30,35H,1-2,13-16H2.
What are the key properties of 6-chloro-2-[1-(4-fluorophenoxy)ethenyl]-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
6-chloro-2-[1-(4-fluorophenoxy)ethenyl]-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 544.03 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-(4-fluorophenoxy)ethenyl]-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 88994011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).