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

C39H35FN4O3 — CID 162707001

IUPAC1-[2-(4-fluoro-3-phenoxyphenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESCOc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(OC)ccc21)c1ccc(F)c(Oc2ccccc2)c1)=NCC3
InChIInChI=1S/C39H35FN4O3/c1-45-26-9-11-28-30-14-16-41-35(38(30)43-33(28)21-26)18-24(23-8-13-32(40)37(20-23)47-25-6-4-3-5-7-25)19-36-39-31(15-17-42-36)29-12-10-27(46-2)22-34(29)44-39/h3-13,20-22,24,43-44H,14-19H2,1-2H3
InChIKeyBHOYJDFNBUIIRG-UHFFFAOYSA-N
MW626.73 g/mol
LogP8.55
Rot. Bonds9

About 1-[2-(4-fluoro-3-phenoxyphenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-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-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole (PubChem CID 162707001) has the molecular formula C39H35FN4O3 and a molecular weight of 626.73 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-methoxy-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-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole
PubChem CID162707001
Molecular FormulaC39H35FN4O3
Molecular Weight626.73 g/mol
Exact Mass626.27
IUPAC Name1-[2-(4-fluoro-3-phenoxyphenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole
SMILESCOc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(OC)ccc21)c1ccc(F)c(Oc2ccccc2)c1)=NCC3
InChIInChI=1S/C39H35FN4O3/c1-45-26-9-11-28-30-14-16-41-35(38(30)43-33(28)21-26)18-24(23-8-13-32(40)37(20-23)47-25-6-4-3-5-7-25)19-36-39-31(15-17-42-36)29-12-10-27(46-2)22-34(29)44-39/h3-13,20-22,24,43-44H,14-19H2,1-2H3
InChIKeyBHOYJDFNBUIIRG-UHFFFAOYSA-N
XLogP8.55
TPSA83.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.73
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxy-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-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole (CID 162707001) is 1-[2-(4-fluoro-3-phenoxyphenyl)-3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)propyl]-7-methoxy-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-methoxy-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-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole is COc1ccc2c3c([nH]c2c1)C(CC(CC1=NCCc2c1[nH]c1cc(OC)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-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole?
The InChIKey is BHOYJDFNBUIIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35FN4O3/c1-45-26-9-11-28-30-14-16-41-35(38(30)43-33(28)21-26)18-24(23-8-13-32(40)37(20-23)47-25-6-4-3-5-7-25)19-36-39-31(15-17-42-36)29-12-10-27(46-2)22-34(29)44-39/h3-13,20-22,24,43-44H,14-19H2,1-2H3.
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-methoxy-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-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole has a molecular weight of 626.73 g/mol, XLogP of 8.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole is sourced from PubChem (CID 162707001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).