5-[2-(3-methoxyphenyl)ethyl]-9-[4-[5-[2-(3-methoxyphenyl)ethyl]-10-oxoindeno[1,2-b]indol-9-yl]oxybutoxy]indeno[1,2-b]indol-10-one

C52H44N2O6 — CID 164611717

IUPAC5-[2-(3-methoxyphenyl)ethyl]-9-[4-[5-[2-(3-methoxyphenyl)ethyl]-10-oxoindeno[1,2-b]indol-9-yl]oxybutoxy]indeno[1,2-b]indol-10-one
SMILESCOc1cccc(CCn2c3c(c4c(OCCCCOc5cccc6c5c5c(n6CCc6cccc(OC)c6)-c6ccccc6C5=O)cccc42)C(=O)c2ccccc2-3)c1
InChIInChI=1S/C52H44N2O6/c1-57-35-15-9-13-33(31-35)25-27-53-41-21-11-23-43(45(41)47-49(53)37-17-3-5-19-39(37)51(47)55)59-29-7-8-30-60-44-24-12-22-42-46(44)48-50(38-18-4-6-20-40(38)52(48)56)54(42)28-26-34-14-10-16-36(32-34)58-2/h3-6,9-24,31-32H,7-8,25-30H2,1-2H3
InChIKeyCRWOJYZPWVKILL-UHFFFAOYSA-N
MW792.93 g/mol
LogP10.76
Rot. Bonds15

About 5-[2-(3-methoxyphenyl)ethyl]-9-[4-[5-[2-(3-methoxyphenyl)ethyl]-10-oxoindeno[1,2-b]indol-9-yl]oxybutoxy]indeno[1,2-b]indol-10-one

5-[2-(3-methoxyphenyl)ethyl]-9-[4-[5-[2-(3-methoxyphenyl)ethyl]-10-oxoindeno[1,2-b]indol-9-yl]oxybutoxy]indeno[1,2-b]indol-10-one (PubChem CID 164611717) has the molecular formula C52H44N2O6 and a molecular weight of 792.93 g/mol. Its IUPAC name is 5-[2-(3-methoxyphenyl)ethyl]-9-[4-[5-[2-(3-methoxyphenyl)ethyl]-10-oxoindeno[1,2-b]indol-9-yl]oxybutoxy]indeno[1,2-b]indol-10-one.

Molecular Properties

Compound Name5-[2-(3-methoxyphenyl)ethyl]-9-[4-[5-[2-(3-methoxyphenyl)ethyl]-10-oxoindeno[1,2-b]indol-9-yl]oxybutoxy]indeno[1,2-b]indol-10-one
PubChem CID164611717
Molecular FormulaC52H44N2O6
Molecular Weight792.93 g/mol
Exact Mass792.32
IUPAC Name5-[2-(3-methoxyphenyl)ethyl]-9-[4-[5-[2-(3-methoxyphenyl)ethyl]-10-oxoindeno[1,2-b]indol-9-yl]oxybutoxy]indeno[1,2-b]indol-10-one
SMILESCOc1cccc(CCn2c3c(c4c(OCCCCOc5cccc6c5c5c(n6CCc6cccc(OC)c6)-c6ccccc6C5=O)cccc42)C(=O)c2ccccc2-3)c1
InChIInChI=1S/C52H44N2O6/c1-57-35-15-9-13-33(31-35)25-27-53-41-21-11-23-43(45(41)47-49(53)37-17-3-5-19-39(37)51(47)55)59-29-7-8-30-60-44-24-12-22-42-46(44)48-50(38-18-4-6-20-40(38)52(48)56)54(42)28-26-34-14-10-16-36(32-34)58-2/h3-6,9-24,31-32H,7-8,25-30H2,1-2H3
InChIKeyCRWOJYZPWVKILL-UHFFFAOYSA-N
XLogP10.76
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.93
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[2-(3-methoxyphenyl)ethyl]-9-[4-[5-[2-(3-methoxyphenyl)ethyl]-10-oxoindeno[1,2-b]indol-9-yl]oxybutoxy]indeno[1,2-b]indol-10-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methoxyphenyl)ethyl]-9-[4-[5-[2-(3-methoxyphenyl)ethyl]-10-oxoindeno[1,2-b]indol-9-yl]oxybutoxy]indeno[1,2-b]indol-10-one?
The IUPAC name of 5-[2-(3-methoxyphenyl)ethyl]-9-[4-[5-[2-(3-methoxyphenyl)ethyl]-10-oxoindeno[1,2-b]indol-9-yl]oxybutoxy]indeno[1,2-b]indol-10-one (CID 164611717) is 5-[2-(3-methoxyphenyl)ethyl]-9-[4-[5-[2-(3-methoxyphenyl)ethyl]-10-oxoindeno[1,2-b]indol-9-yl]oxybutoxy]indeno[1,2-b]indol-10-one.
What is the SMILES notation for 5-[2-(3-methoxyphenyl)ethyl]-9-[4-[5-[2-(3-methoxyphenyl)ethyl]-10-oxoindeno[1,2-b]indol-9-yl]oxybutoxy]indeno[1,2-b]indol-10-one?
The canonical SMILES for 5-[2-(3-methoxyphenyl)ethyl]-9-[4-[5-[2-(3-methoxyphenyl)ethyl]-10-oxoindeno[1,2-b]indol-9-yl]oxybutoxy]indeno[1,2-b]indol-10-one is COc1cccc(CCn2c3c(c4c(OCCCCOc5cccc6c5c5c(n6CCc6cccc(OC)c6)-c6ccccc6C5=O)cccc42)C(=O)c2ccccc2-3)c1.
What is the InChIKey of 5-[2-(3-methoxyphenyl)ethyl]-9-[4-[5-[2-(3-methoxyphenyl)ethyl]-10-oxoindeno[1,2-b]indol-9-yl]oxybutoxy]indeno[1,2-b]indol-10-one?
The InChIKey is CRWOJYZPWVKILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N2O6/c1-57-35-15-9-13-33(31-35)25-27-53-41-21-11-23-43(45(41)47-49(53)37-17-3-5-19-39(37)51(47)55)59-29-7-8-30-60-44-24-12-22-42-46(44)48-50(38-18-4-6-20-40(38)52(48)56)54(42)28-26-34-14-10-16-36(32-34)58-2/h3-6,9-24,31-32H,7-8,25-30H2,1-2H3.
What are the key properties of 5-[2-(3-methoxyphenyl)ethyl]-9-[4-[5-[2-(3-methoxyphenyl)ethyl]-10-oxoindeno[1,2-b]indol-9-yl]oxybutoxy]indeno[1,2-b]indol-10-one?
5-[2-(3-methoxyphenyl)ethyl]-9-[4-[5-[2-(3-methoxyphenyl)ethyl]-10-oxoindeno[1,2-b]indol-9-yl]oxybutoxy]indeno[1,2-b]indol-10-one has a molecular weight of 792.93 g/mol, XLogP of 10.76, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxyphenyl)ethyl]-9-[4-[5-[2-(3-methoxyphenyl)ethyl]-10-oxoindeno[1,2-b]indol-9-yl]oxybutoxy]indeno[1,2-b]indol-10-one is sourced from PubChem (CID 164611717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).