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

C25H20ClFN2O3 — CID 171346631

IUPAC(3-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2cccc(F)c2)cc1
InChIInChI=1S/C25H20ClFN2O3/c1-31-18-8-5-15(6-9-18)24-23-20(21-13-16(26)7-10-22(21)28-23)11-12-29(24)25(30)32-19-4-2-3-17(27)14-19/h2-10,13-14,24,28H,11-12H2,1H3
InChIKeySCGNMTNLKDXHFJ-UHFFFAOYSA-N
MW450.90 g/mol
LogP6.12
Rot. Bonds3

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

(3-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 171346631) has the molecular formula C25H20ClFN2O3 and a molecular weight of 450.90 g/mol. Its IUPAC name is (3-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID171346631
Molecular FormulaC25H20ClFN2O3
Molecular Weight450.90 g/mol
Exact Mass450.11
IUPAC Name(3-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2cccc(F)c2)cc1
InChIInChI=1S/C25H20ClFN2O3/c1-31-18-8-5-15(6-9-18)24-23-20(21-13-16(26)7-10-22(21)28-23)11-12-29(24)25(30)32-19-4-2-3-17(27)14-19/h2-10,13-14,24,28H,11-12H2,1H3
InChIKeySCGNMTNLKDXHFJ-UHFFFAOYSA-N
XLogP6.12
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.90
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (3-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 171346631) is (3-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (3-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (3-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2cccc(F)c2)cc1.
What is the InChIKey of (3-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is SCGNMTNLKDXHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O3/c1-31-18-8-5-15(6-9-18)24-23-20(21-13-16(26)7-10-22(21)28-23)11-12-29(24)25(30)32-19-4-2-3-17(27)14-19/h2-10,13-14,24,28H,11-12H2,1H3.
What are the key properties of (3-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(3-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 450.90 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 171346631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).