1-[2-(4-fluoro-3-phenoxyphenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole

C39H35FN4O2 — CID 163993782

IUPAC1-[2-(4-fluoro-3-phenoxyphenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESCOc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(C)ccc21)c1ccc(F)c(Oc2ccccc2)c1)=NCC3
InChIInChI=1S/C39H35FN4O2/c1-23-8-11-28-30-14-16-41-35(38(30)43-33(28)18-23)19-25(24-9-13-32(40)37(21-24)46-26-6-4-3-5-7-26)20-36-39-31(15-17-42-36)29-12-10-27(45-2)22-34(29)44-39/h3-13,18,21-22,25,43-44H,14-17,19-20H2,1-2H3
InChIKeyZLSQXEIVFQZUIX-UHFFFAOYSA-N
MW610.73 g/mol
LogP8.85
Rot. Bonds8

About 1-[2-(4-fluoro-3-phenoxyphenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole

1-[2-(4-fluoro-3-phenoxyphenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole (PubChem CID 163993782) has the molecular formula C39H35FN4O2 and a molecular weight of 610.73 g/mol. Its IUPAC name is 1-[2-(4-fluoro-3-phenoxyphenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-[2-(4-fluoro-3-phenoxyphenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole
PubChem CID163993782
Molecular FormulaC39H35FN4O2
Molecular Weight610.73 g/mol
Exact Mass610.27
IUPAC Name1-[2-(4-fluoro-3-phenoxyphenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESCOc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(C)ccc21)c1ccc(F)c(Oc2ccccc2)c1)=NCC3
InChIInChI=1S/C39H35FN4O2/c1-23-8-11-28-30-14-16-41-35(38(30)43-33(28)18-23)19-25(24-9-13-32(40)37(21-24)46-26-6-4-3-5-7-26)20-36-39-31(15-17-42-36)29-12-10-27(45-2)22-34(29)44-39/h3-13,18,21-22,25,43-44H,14-17,19-20H2,1-2H3
InChIKeyZLSQXEIVFQZUIX-UHFFFAOYSA-N
XLogP8.85
TPSA74.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[2-(4-fluoro-3-phenoxyphenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole?
The IUPAC name of 1-[2-(4-fluoro-3-phenoxyphenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole (CID 163993782) is 1-[2-(4-fluoro-3-phenoxyphenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-[2-(4-fluoro-3-phenoxyphenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole?
The canonical SMILES for 1-[2-(4-fluoro-3-phenoxyphenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole is COc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(C)ccc21)c1ccc(F)c(Oc2ccccc2)c1)=NCC3.
What is the InChIKey of 1-[2-(4-fluoro-3-phenoxyphenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole?
The InChIKey is ZLSQXEIVFQZUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35FN4O2/c1-23-8-11-28-30-14-16-41-35(38(30)43-33(28)18-23)19-25(24-9-13-32(40)37(21-24)46-26-6-4-3-5-7-26)20-36-39-31(15-17-42-36)29-12-10-27(45-2)22-34(29)44-39/h3-13,18,21-22,25,43-44H,14-17,19-20H2,1-2H3.
What are the key properties of 1-[2-(4-fluoro-3-phenoxyphenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole?
1-[2-(4-fluoro-3-phenoxyphenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole has a molecular weight of 610.73 g/mol, XLogP of 8.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoro-3-phenoxyphenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole is sourced from PubChem (CID 163993782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).