3-(5-methoxy-1H-indol-3-yl)-N-[[3-[[[3-(5-methoxy-1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-amine

C40H46N4O2 — CID 500241

IUPAC3-(5-methoxy-1H-indol-3-yl)-N-[[3-[[[3-(5-methoxy-1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-amine
SMILESCOc1ccc2[nH]cc(C3C4CCC(C4)C3NCc3cccc(CNC4C5CCC(C5)C4c4c[nH]c5ccc(OC)cc45)c3)c2c1
InChIInChI=1S/C40H46N4O2/c1-45-29-10-12-35-31(17-29)33(21-41-35)37-25-6-8-27(15-25)39(37)43-19-23-4-3-5-24(14-23)20-44-40-28-9-7-26(16-28)38(40)34-22-42-36-13-11-30(46-2)18-32(34)36/h3-5,10-14,17-18,21-22,25-28,37-44H,6-9,15-16,19-20H2,1-2H3
InChIKeyURXXLRJJRZBNJE-UHFFFAOYSA-N
MW614.83 g/mol
LogP8.01
Rot. Bonds10

About 3-(5-methoxy-1H-indol-3-yl)-N-[[3-[[[3-(5-methoxy-1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-amine

3-(5-methoxy-1H-indol-3-yl)-N-[[3-[[[3-(5-methoxy-1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-amine (PubChem CID 500241) has the molecular formula C40H46N4O2 and a molecular weight of 614.83 g/mol. Its IUPAC name is 3-(5-methoxy-1H-indol-3-yl)-N-[[3-[[[3-(5-methoxy-1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name3-(5-methoxy-1H-indol-3-yl)-N-[[3-[[[3-(5-methoxy-1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-amine
PubChem CID500241
Molecular FormulaC40H46N4O2
Molecular Weight614.83 g/mol
Exact Mass614.36
IUPAC Name3-(5-methoxy-1H-indol-3-yl)-N-[[3-[[[3-(5-methoxy-1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-amine
SMILESCOc1ccc2[nH]cc(C3C4CCC(C4)C3NCc3cccc(CNC4C5CCC(C5)C4c4c[nH]c5ccc(OC)cc45)c3)c2c1
InChIInChI=1S/C40H46N4O2/c1-45-29-10-12-35-31(17-29)33(21-41-35)37-25-6-8-27(15-25)39(37)43-19-23-4-3-5-24(14-23)20-44-40-28-9-7-26(16-28)38(40)34-22-42-36-13-11-30(46-2)18-32(34)36/h3-5,10-14,17-18,21-22,25-28,37-44H,6-9,15-16,19-20H2,1-2H3
InChIKeyURXXLRJJRZBNJE-UHFFFAOYSA-N
XLogP8.01
TPSA74.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.83
LogP ≤ 58.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-(5-methoxy-1H-indol-3-yl)-N-[[3-[[[3-(5-methoxy-1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1H-indol-3-yl)-N-[[3-[[[3-(5-methoxy-1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of 3-(5-methoxy-1H-indol-3-yl)-N-[[3-[[[3-(5-methoxy-1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-amine (CID 500241) is 3-(5-methoxy-1H-indol-3-yl)-N-[[3-[[[3-(5-methoxy-1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for 3-(5-methoxy-1H-indol-3-yl)-N-[[3-[[[3-(5-methoxy-1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for 3-(5-methoxy-1H-indol-3-yl)-N-[[3-[[[3-(5-methoxy-1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-amine is COc1ccc2[nH]cc(C3C4CCC(C4)C3NCc3cccc(CNC4C5CCC(C5)C4c4c[nH]c5ccc(OC)cc45)c3)c2c1.
What is the InChIKey of 3-(5-methoxy-1H-indol-3-yl)-N-[[3-[[[3-(5-methoxy-1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-amine?
The InChIKey is URXXLRJJRZBNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O2/c1-45-29-10-12-35-31(17-29)33(21-41-35)37-25-6-8-27(15-25)39(37)43-19-23-4-3-5-24(14-23)20-44-40-28-9-7-26(16-28)38(40)34-22-42-36-13-11-30(46-2)18-32(34)36/h3-5,10-14,17-18,21-22,25-28,37-44H,6-9,15-16,19-20H2,1-2H3.
What are the key properties of 3-(5-methoxy-1H-indol-3-yl)-N-[[3-[[[3-(5-methoxy-1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-amine?
3-(5-methoxy-1H-indol-3-yl)-N-[[3-[[[3-(5-methoxy-1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 614.83 g/mol, XLogP of 8.01, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1H-indol-3-yl)-N-[[3-[[[3-(5-methoxy-1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 500241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).