3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole

C53H48N4O2 — CID 139225228

IUPAC3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole
SMILESCOc1ccc(Cc2ccc(OC)c(C(c3cn(C)c4ccccc34)c3cn(C)c4ccccc34)c2)cc1C(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12
InChIInChI=1S/C53H48N4O2/c1-54-30-42(36-15-7-11-19-46(36)54)52(43-31-55(2)47-20-12-8-16-37(43)47)40-28-34(23-25-50(40)58-5)27-35-24-26-51(59-6)41(29-35)53(44-32-56(3)48-21-13-9-17-38(44)48)45-33-57(4)49-22-14-10-18-39(45)49/h7-26,28-33,52-53H,27H2,1-6H3
InChIKeyRSIRXGAFQUBMLN-UHFFFAOYSA-N
MW772.99 g/mol
LogP11.62
Rot. Bonds10

About 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole

3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole (PubChem CID 139225228) has the molecular formula C53H48N4O2 and a molecular weight of 772.99 g/mol. Its IUPAC name is 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole.

Molecular Properties

Compound Name3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole
PubChem CID139225228
Molecular FormulaC53H48N4O2
Molecular Weight772.99 g/mol
Exact Mass772.38
IUPAC Name3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole
SMILESCOc1ccc(Cc2ccc(OC)c(C(c3cn(C)c4ccccc34)c3cn(C)c4ccccc34)c2)cc1C(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12
InChIInChI=1S/C53H48N4O2/c1-54-30-42(36-15-7-11-19-46(36)54)52(43-31-55(2)47-20-12-8-16-37(43)47)40-28-34(23-25-50(40)58-5)27-35-24-26-51(59-6)41(29-35)53(44-32-56(3)48-21-13-9-17-38(44)48)45-33-57(4)49-22-14-10-18-39(45)49/h7-26,28-33,52-53H,27H2,1-6H3
InChIKeyRSIRXGAFQUBMLN-UHFFFAOYSA-N
XLogP11.62
TPSA38.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.99
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
CID 25154820
2-(1-(4-methoxybenzyl)-1H-indol-3-yl)-N,N-dimethylethanamine
CID 44438728
N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 118720779
8-Methoxy-5-[9-(8-methoxypyrido[4,3-b]indol-5-yl)nonyl]pyrido[4,3-b]indole
CID 122186422
DIM-C-pPhOCH3
CID 11371604
7-Methoxy-9-[5-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole
CID 68816052
7-Methoxy-9-[4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butyl]-1-methylpyrido[3,4-b]indole
CID 71017699
7-Methoxy-9-[8-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)octyl]-1-methylpyrido[3,4-b]indole
CID 71539468
3-carbazol-9-yl-N-[2-[4-[2-[3-carbazol-9-ylpropyl(methyl)amino]ethyl]-2,5-dimethoxyphenyl]ethyl]-N-methylpropan-1-amine
CID 145956232
2-(4-Methoxyphenyl)-3-(6-methoxy-3-pyridinyl)-1-methylindole
CID 25058205
8-(2-Methoxyphenyl)-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
CID 51360694
Ethyl 4-[4-[bis(1-methylindol-3-yl)methyl]phenoxy]butanoate
CID 57341669

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole?
The IUPAC name of 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole (CID 139225228) is 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole.
What is the SMILES notation for 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole?
The canonical SMILES for 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole is COc1ccc(Cc2ccc(OC)c(C(c3cn(C)c4ccccc34)c3cn(C)c4ccccc34)c2)cc1C(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12.
What is the InChIKey of 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole?
The InChIKey is RSIRXGAFQUBMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48N4O2/c1-54-30-42(36-15-7-11-19-46(36)54)52(43-31-55(2)47-20-12-8-16-37(43)47)40-28-34(23-25-50(40)58-5)27-35-24-26-51(59-6)41(29-35)53(44-32-56(3)48-21-13-9-17-38(44)48)45-33-57(4)49-22-14-10-18-39(45)49/h7-26,28-33,52-53H,27H2,1-6H3.
What are the key properties of 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole?
3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole has a molecular weight of 772.99 g/mol, XLogP of 11.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole is sourced from PubChem (CID 139225228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).