(4-fluorophenyl) 6-chloro-1-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C31H33ClFN3O4 — CID 67986060

IUPAC(4-fluorophenyl) 6-chloro-1-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOCCN(C)CCCOc1cccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)c1
InChIInChI=1S/C31H33ClFN3O4/c1-35(16-18-38-2)14-4-17-39-25-6-3-5-21(19-25)30-29-26(27-20-22(32)7-12-28(27)34-29)13-15-36(30)31(37)40-24-10-8-23(33)9-11-24/h3,5-12,19-20,30,34H,4,13-18H2,1-2H3
InChIKeyGITXELQDBRZXMU-UHFFFAOYSA-N
MW566.07 g/mol
LogP6.45
Rot. Bonds10

About (4-fluorophenyl) 6-chloro-1-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-fluorophenyl) 6-chloro-1-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 67986060) has the molecular formula C31H33ClFN3O4 and a molecular weight of 566.07 g/mol. Its IUPAC name is (4-fluorophenyl) 6-chloro-1-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 6-chloro-1-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID67986060
Molecular FormulaC31H33ClFN3O4
Molecular Weight566.07 g/mol
Exact Mass565.21
IUPAC Name(4-fluorophenyl) 6-chloro-1-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOCCN(C)CCCOc1cccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)c1
InChIInChI=1S/C31H33ClFN3O4/c1-35(16-18-38-2)14-4-17-39-25-6-3-5-21(19-25)30-29-26(27-20-22(32)7-12-28(27)34-29)13-15-36(30)31(37)40-24-10-8-23(33)9-11-24/h3,5-12,19-20,30,34H,4,13-18H2,1-2H3
InChIKeyGITXELQDBRZXMU-UHFFFAOYSA-N
XLogP6.45
TPSA67.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.07
LogP ≤ 56.45
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 (4-fluorophenyl) 6-chloro-1-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-fluorophenyl) 6-chloro-1-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 67986060) is (4-fluorophenyl) 6-chloro-1-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 6-chloro-1-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-fluorophenyl) 6-chloro-1-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COCCN(C)CCCOc1cccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)c1.
What is the InChIKey of (4-fluorophenyl) 6-chloro-1-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is GITXELQDBRZXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN3O4/c1-35(16-18-38-2)14-4-17-39-25-6-3-5-21(19-25)30-29-26(27-20-22(32)7-12-28(27)34-29)13-15-36(30)31(37)40-24-10-8-23(33)9-11-24/h3,5-12,19-20,30,34H,4,13-18H2,1-2H3.
What are the key properties of (4-fluorophenyl) 6-chloro-1-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(4-fluorophenyl) 6-chloro-1-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 566.07 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 6-chloro-1-[3-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 67986060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).