2-(3-Chlorobenzoyl)-1-(4-fluorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-B]indole

C25H20ClFN2O2 — CID 16010018

IUPAC(3-chlorophenyl)-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOC1=CC2=C(C=C1)NC3=C2CCN(C3C4=CC=C(C=C4)F)C(=O)C5=CC(=CC=C5)Cl
InChIInChI=1S/C25H20ClFN2O2/c1-31-19-9-10-22-21(14-19)20-11-12-29(25(30)16-3-2-4-17(26)13-16)24(23(20)28-22)15-5-7-18(27)8-6-15/h2-10,13-14,24,28H,11-12H2,1H3
InChIKeyOMBJYXMBQDJSMW-UHFFFAOYSA-N
MW434.90 g/mol
LogP5.50
Rot. Bonds3

About 2-(3-Chlorobenzoyl)-1-(4-fluorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-B]indole

2-(3-Chlorobenzoyl)-1-(4-fluorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-B]indole (PubChem CID 16010018) has the molecular formula C25H20ClFN2O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is (3-chlorophenyl)-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name2-(3-Chlorobenzoyl)-1-(4-fluorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-B]indole
PubChem CID16010018
Molecular FormulaC25H20ClFN2O2
Molecular Weight434.90 g/mol
Exact Mass434.12
IUPAC Name(3-chlorophenyl)-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOC1=CC2=C(C=C1)NC3=C2CCN(C3C4=CC=C(C=C4)F)C(=O)C5=CC(=CC=C5)Cl
InChIInChI=1S/C25H20ClFN2O2/c1-31-19-9-10-22-21(14-19)20-11-12-29(25(30)16-3-2-4-17(26)13-16)24(23(20)28-22)15-5-7-18(27)8-6-15/h2-10,13-14,24,28H,11-12H2,1H3
InChIKeyOMBJYXMBQDJSMW-UHFFFAOYSA-N
XLogP5.50
TPSA45.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity643

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-Chlorobenzoyl)-1-(4-fluorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-B]indole with MolForge

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Related Compounds

Proglumetacin
CID 4921
Oxametacin
CID 33675
1-(2,3-Dichlorobenzoyl)-5-methoxy-2-methyl-(3-(morpholin-4-yl)ethyl)-1H-indole hydrochloride
CID 9911463
LM-4108
CID 4292
Asp-9521
CID 25210792
2,3,4,9-Tetrahydro-6-methoxy-1H-pyrido(3,4-b)indol-1-one
CID 87372
Hortiacine
CID 378227
1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetamide
CID 22633
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide
CID 16741227
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide
CID 16741228
Indomethacin Morpholinylamide
CID 2415
2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}-N-(4-fluorophenyl)acetamide
CID 1506603

Frequently Asked Questions

What is the IUPAC name of 2-(3-Chlorobenzoyl)-1-(4-fluorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-B]indole?
The IUPAC name of 2-(3-Chlorobenzoyl)-1-(4-fluorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-B]indole (CID 16010018) is (3-chlorophenyl)-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for 2-(3-Chlorobenzoyl)-1-(4-fluorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-B]indole?
The canonical SMILES for 2-(3-Chlorobenzoyl)-1-(4-fluorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-B]indole is COC1=CC2=C(C=C1)NC3=C2CCN(C3C4=CC=C(C=C4)F)C(=O)C5=CC(=CC=C5)Cl.
What is the InChIKey of 2-(3-Chlorobenzoyl)-1-(4-fluorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-B]indole?
The InChIKey is OMBJYXMBQDJSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O2/c1-31-19-9-10-22-21(14-19)20-11-12-29(25(30)16-3-2-4-17(26)13-16)24(23(20)28-22)15-5-7-18(27)8-6-15/h2-10,13-14,24,28H,11-12H2,1H3.
What are the key properties of 2-(3-Chlorobenzoyl)-1-(4-fluorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-B]indole?
2-(3-Chlorobenzoyl)-1-(4-fluorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-B]indole has a molecular weight of 434.90 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-Chlorobenzoyl)-1-(4-fluorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-B]indole is sourced from PubChem (CID 16010018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).