(3-fluorophenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C31H31ClFN3O4 — CID 155173269

IUPAC(3-fluorophenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(Oc1cccc(F)c1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCN2CCOCC2)cc1
InChIInChI=1S/C31H31ClFN3O4/c32-22-7-10-28-27(19-22)26-11-13-36(31(37)40-25-4-1-3-23(33)20-25)30(29(26)34-28)21-5-8-24(9-6-21)39-16-2-12-35-14-17-38-18-15-35/h1,3-10,19-20,30,34H,2,11-18H2
InChIKeyNCVMSDGXAVSIBE-UHFFFAOYSA-N
MW564.06 g/mol
LogP6.21
Rot. Bonds7

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

(3-fluorophenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 155173269) has the molecular formula C31H31ClFN3O4 and a molecular weight of 564.06 g/mol. Its IUPAC name is (3-fluorophenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID155173269
Molecular FormulaC31H31ClFN3O4
Molecular Weight564.06 g/mol
Exact Mass563.20
IUPAC Name(3-fluorophenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(Oc1cccc(F)c1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCN2CCOCC2)cc1
InChIInChI=1S/C31H31ClFN3O4/c32-22-7-10-28-27(19-22)26-11-13-36(31(37)40-25-4-1-3-23(33)20-25)30(29(26)34-28)21-5-8-24(9-6-21)39-16-2-12-35-14-17-38-18-15-35/h1,3-10,19-20,30,34H,2,11-18H2
InChIKeyNCVMSDGXAVSIBE-UHFFFAOYSA-N
XLogP6.21
TPSA67.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.06
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (3-fluorophenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 155173269) is (3-fluorophenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (3-fluorophenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (3-fluorophenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is O=C(Oc1cccc(F)c1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCN2CCOCC2)cc1.
What is the InChIKey of (3-fluorophenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is NCVMSDGXAVSIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN3O4/c32-22-7-10-28-27(19-22)26-11-13-36(31(37)40-25-4-1-3-23(33)20-25)30(29(26)34-28)21-5-8-24(9-6-21)39-16-2-12-35-14-17-38-18-15-35/h1,3-10,19-20,30,34H,2,11-18H2.
What are the key properties of (3-fluorophenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(3-fluorophenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 564.06 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 155173269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).