3-[bis(1-butyl-5-fluoroindol-3-yl)methyl]-2-butoxy-6-methoxyquinoline

C39H43F2N3O2 — CID 162679139

IUPAC3-[bis(1-butyl-5-fluoroindol-3-yl)methyl]-2-butoxy-6-methoxyquinoline
SMILESCCCCOc1nc2ccc(OC)cc2cc1C(c1cn(CCCC)c2ccc(F)cc12)c1cn(CCCC)c2ccc(F)cc12
InChIInChI=1S/C39H43F2N3O2/c1-5-8-17-43-24-33(30-22-27(40)11-15-36(30)43)38(34-25-44(18-9-6-2)37-16-12-28(41)23-31(34)37)32-21-26-20-29(45-4)13-14-35(26)42-39(32)46-19-10-7-3/h11-16,20-25,38H,5-10,17-19H2,1-4H3
InChIKeyARJDVQAJMGCJDC-UHFFFAOYSA-N
MW623.79 g/mol
LogP10.39
Rot. Bonds14

About 3-[bis(1-butyl-5-fluoroindol-3-yl)methyl]-2-butoxy-6-methoxyquinoline

3-[bis(1-butyl-5-fluoroindol-3-yl)methyl]-2-butoxy-6-methoxyquinoline (PubChem CID 162679139) has the molecular formula C39H43F2N3O2 and a molecular weight of 623.79 g/mol. Its IUPAC name is 3-[bis(1-butyl-5-fluoroindol-3-yl)methyl]-2-butoxy-6-methoxyquinoline.

Molecular Properties

Compound Name3-[bis(1-butyl-5-fluoroindol-3-yl)methyl]-2-butoxy-6-methoxyquinoline
PubChem CID162679139
Molecular FormulaC39H43F2N3O2
Molecular Weight623.79 g/mol
Exact Mass623.33
IUPAC Name3-[bis(1-butyl-5-fluoroindol-3-yl)methyl]-2-butoxy-6-methoxyquinoline
SMILESCCCCOc1nc2ccc(OC)cc2cc1C(c1cn(CCCC)c2ccc(F)cc12)c1cn(CCCC)c2ccc(F)cc12
InChIInChI=1S/C39H43F2N3O2/c1-5-8-17-43-24-33(30-22-27(40)11-15-36(30)43)38(34-25-44(18-9-6-2)37-16-12-28(41)23-31(34)37)32-21-26-20-29(45-4)13-14-35(26)42-39(32)46-19-10-7-3/h11-16,20-25,38H,5-10,17-19H2,1-4H3
InChIKeyARJDVQAJMGCJDC-UHFFFAOYSA-N
XLogP10.39
TPSA41.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.79
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Pipendoxifene
CID 6433099
Ass234
CID 53378764
N-Methyl-5-benzyloxyindole
CID 259196
2-(5-{3-[3-(2-Amino-ethyl)-1H-indol-5-yloxymethyl]-benzyloxy}-1H-indol-3-yl)-ethylamine
CID 10647387
2-(5-{2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-ethoxy}-1H-indol-3-yl)-ethylamine
CID 10809674
2-(5-{6-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-hexyloxy}-1H-indol-3-yl)-ethylamine
CID 10836606
2-(5-((4-((3-(2-aminoethyl)-1H-indol-5-yloxy)methyl)phenyl)methoxy)-1H-indol-3-yl)ethanamine
CID 11797998
3-{4-[4-(2,3-Dihydro-benzofuran-5-yl)-piperazin-1-yl]-butyl}-5-methoxy-1H-indole
CID 12137277
1-(2-{4-[1-(4-Fluoro-phenyl)-5-methoxy-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 15006459
[2-(1-Benzyl-5-methoxy-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 3028929
Dimethyl-[2-(3-methyl-3,7,8,9-tetrahydro-pyrano[3,2-e]indol-1-yl)-ethyl]-amine
CID 10244251
N-[[5-[4-(1-benzylpiperidin-4-yl)butoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine
CID 53390423

Frequently Asked Questions

What is the IUPAC name of 3-[bis(1-butyl-5-fluoroindol-3-yl)methyl]-2-butoxy-6-methoxyquinoline?
The IUPAC name of 3-[bis(1-butyl-5-fluoroindol-3-yl)methyl]-2-butoxy-6-methoxyquinoline (CID 162679139) is 3-[bis(1-butyl-5-fluoroindol-3-yl)methyl]-2-butoxy-6-methoxyquinoline.
What is the SMILES notation for 3-[bis(1-butyl-5-fluoroindol-3-yl)methyl]-2-butoxy-6-methoxyquinoline?
The canonical SMILES for 3-[bis(1-butyl-5-fluoroindol-3-yl)methyl]-2-butoxy-6-methoxyquinoline is CCCCOc1nc2ccc(OC)cc2cc1C(c1cn(CCCC)c2ccc(F)cc12)c1cn(CCCC)c2ccc(F)cc12.
What is the InChIKey of 3-[bis(1-butyl-5-fluoroindol-3-yl)methyl]-2-butoxy-6-methoxyquinoline?
The InChIKey is ARJDVQAJMGCJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F2N3O2/c1-5-8-17-43-24-33(30-22-27(40)11-15-36(30)43)38(34-25-44(18-9-6-2)37-16-12-28(41)23-31(34)37)32-21-26-20-29(45-4)13-14-35(26)42-39(32)46-19-10-7-3/h11-16,20-25,38H,5-10,17-19H2,1-4H3.
What are the key properties of 3-[bis(1-butyl-5-fluoroindol-3-yl)methyl]-2-butoxy-6-methoxyquinoline?
3-[bis(1-butyl-5-fluoroindol-3-yl)methyl]-2-butoxy-6-methoxyquinoline has a molecular weight of 623.79 g/mol, XLogP of 10.39, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(1-butyl-5-fluoroindol-3-yl)methyl]-2-butoxy-6-methoxyquinoline is sourced from PubChem (CID 162679139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).