(4-fluorophenyl) 6-chloro-1-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-2-carboxylate

C29H27ClFN5O3 — CID 67990904

IUPAC(4-fluorophenyl) 6-chloro-1-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(Oc1ccc(F)cc1)N1CCC2=C(NC3C=CC(Cl)=CC23)C1c1cccc(OCCCn2cncn2)c1
InChIInChI=1S/C29H27ClFN5O3/c30-20-5-10-26-25(16-20)24-11-13-36(29(37)39-22-8-6-21(31)7-9-22)28(27(24)34-26)19-3-1-4-23(15-19)38-14-2-12-35-18-32-17-33-35/h1,3-10,15-18,25-26,28,34H,2,11-14H2
InChIKeyRPBMQJNYXPUZSD-UHFFFAOYSA-N
MW548.02 g/mol
LogP5.37
Rot. Bonds7

About (4-fluorophenyl) 6-chloro-1-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-2-carboxylate

(4-fluorophenyl) 6-chloro-1-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 67990904) has the molecular formula C29H27ClFN5O3 and a molecular weight of 548.02 g/mol. Its IUPAC name is (4-fluorophenyl) 6-chloro-1-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 6-chloro-1-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID67990904
Molecular FormulaC29H27ClFN5O3
Molecular Weight548.02 g/mol
Exact Mass547.18
IUPAC Name(4-fluorophenyl) 6-chloro-1-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(Oc1ccc(F)cc1)N1CCC2=C(NC3C=CC(Cl)=CC23)C1c1cccc(OCCCn2cncn2)c1
InChIInChI=1S/C29H27ClFN5O3/c30-20-5-10-26-25(16-20)24-11-13-36(29(37)39-22-8-6-21(31)7-9-22)28(27(24)34-26)19-3-1-4-23(15-19)38-14-2-12-35-18-32-17-33-35/h1,3-10,15-18,25-26,28,34H,2,11-14H2
InChIKeyRPBMQJNYXPUZSD-UHFFFAOYSA-N
XLogP5.37
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.02
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-fluorophenyl) 6-chloro-1-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,4b,8a,9-hexahydropyrido[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-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-fluorophenyl) 6-chloro-1-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-2-carboxylate (CID 67990904) is (4-fluorophenyl) 6-chloro-1-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 6-chloro-1-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-fluorophenyl) 6-chloro-1-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-2-carboxylate is O=C(Oc1ccc(F)cc1)N1CCC2=C(NC3C=CC(Cl)=CC23)C1c1cccc(OCCCn2cncn2)c1.
What is the InChIKey of (4-fluorophenyl) 6-chloro-1-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is RPBMQJNYXPUZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O3/c30-20-5-10-26-25(16-20)24-11-13-36(29(37)39-22-8-6-21(31)7-9-22)28(27(24)34-26)19-3-1-4-23(15-19)38-14-2-12-35-18-32-17-33-35/h1,3-10,15-18,25-26,28,34H,2,11-14H2.
What are the key properties of (4-fluorophenyl) 6-chloro-1-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
(4-fluorophenyl) 6-chloro-1-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 548.02 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 6-chloro-1-[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,4b,8a,9-hexahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 67990904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).