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

C65H56N4O2 — CID 139225229

IUPAC3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-phenylmethoxyphenyl]methyl]-2-phenylmethoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole
SMILESCn1cc(C(c2cc(Cc3ccc(OCc4ccccc4)c(C(c4cn(C)c5ccccc45)c4cn(C)c5ccccc45)c3)ccc2OCc2ccccc2)c2cn(C)c3ccccc23)c2ccccc21
InChIInChI=1S/C65H56N4O2/c1-66-38-54(48-23-11-15-27-58(48)66)64(55-39-67(2)59-28-16-12-24-49(55)59)52-36-46(31-33-62(52)70-42-44-19-7-5-8-20-44)35-47-32-34-63(71-43-45-21-9-6-10-22-45)53(37-47)65(56-40-68(3)60-29-17-13-25-50(56)60)57-41-69(4)61-30-18-14-26-51(57)61/h5-34,36-41,64-65H,35,42-43H2,1-4H3
InChIKeyDUMYUTLFCQYGFY-UHFFFAOYSA-N
MW925.19 g/mol
LogP14.76
Rot. Bonds14

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

3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-phenylmethoxyphenyl]methyl]-2-phenylmethoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole (PubChem CID 139225229) has the molecular formula C65H56N4O2 and a molecular weight of 925.19 g/mol. Its IUPAC name is 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-phenylmethoxyphenyl]methyl]-2-phenylmethoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole.

Molecular Properties

Compound Name3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-phenylmethoxyphenyl]methyl]-2-phenylmethoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole
PubChem CID139225229
Molecular FormulaC65H56N4O2
Molecular Weight925.19 g/mol
Exact Mass924.44
IUPAC Name3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-phenylmethoxyphenyl]methyl]-2-phenylmethoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole
SMILESCn1cc(C(c2cc(Cc3ccc(OCc4ccccc4)c(C(c4cn(C)c5ccccc45)c4cn(C)c5ccccc45)c3)ccc2OCc2ccccc2)c2cn(C)c3ccccc23)c2ccccc21
InChIInChI=1S/C65H56N4O2/c1-66-38-54(48-23-11-15-27-58(48)66)64(55-39-67(2)59-28-16-12-24-49(55)59)52-36-46(31-33-62(52)70-42-44-19-7-5-8-20-44)35-47-32-34-63(71-43-45-21-9-6-10-22-45)53(37-47)65(56-40-68(3)60-29-17-13-25-50(56)60)57-41-69(4)61-30-18-14-26-51(57)61/h5-34,36-41,64-65H,35,42-43H2,1-4H3
InChIKeyDUMYUTLFCQYGFY-UHFFFAOYSA-N
XLogP14.76
TPSA38.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.19
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,9-Dibenzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
CID 54766737
2-Benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium bromide
CID 54766892
7-(Cyclohexylmethoxy)-9-(cyclohexylmethyl)-2-[(2-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide
CID 54766896
7-(Cyclohexylmethoxy)-9-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide
CID 54767047
{2-[bis(1-methyl-1H-indol-3-yl)methyl]phenoxy}acetic acid
CID 2949471
7-(Cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methyl-2-(2-phenylethyl)pyrido[3,4-b]indol-2-ium bromide
CID 60195201
2-Benzyl-1-methyl-7-(3-phenylpropoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
CID 71575487
7-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole
CID 155535158
3-[(4-ethoxyphenyl)-(1H-indol-3-yl)methyl]-1H-indole
CID 7118195
3-[4-[5-[1-[2-(dimethylamino)ethyl]indol-2-yl]-3-pyridinyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 44585338
3-[2-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridinyl]indol-1-yl]-N,N-dimethylpropan-1-amine
CID 44585339
9-Benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
CID 54767203

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-phenylmethoxyphenyl]methyl]-2-phenylmethoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole?
The IUPAC name of 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-phenylmethoxyphenyl]methyl]-2-phenylmethoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole (CID 139225229) is 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-phenylmethoxyphenyl]methyl]-2-phenylmethoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole.
What is the SMILES notation for 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-phenylmethoxyphenyl]methyl]-2-phenylmethoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole?
The canonical SMILES for 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-phenylmethoxyphenyl]methyl]-2-phenylmethoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole is Cn1cc(C(c2cc(Cc3ccc(OCc4ccccc4)c(C(c4cn(C)c5ccccc45)c4cn(C)c5ccccc45)c3)ccc2OCc2ccccc2)c2cn(C)c3ccccc23)c2ccccc21.
What is the InChIKey of 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-phenylmethoxyphenyl]methyl]-2-phenylmethoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole?
The InChIKey is DUMYUTLFCQYGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H56N4O2/c1-66-38-54(48-23-11-15-27-58(48)66)64(55-39-67(2)59-28-16-12-24-49(55)59)52-36-46(31-33-62(52)70-42-44-19-7-5-8-20-44)35-47-32-34-63(71-43-45-21-9-6-10-22-45)53(37-47)65(56-40-68(3)60-29-17-13-25-50(56)60)57-41-69(4)61-30-18-14-26-51(57)61/h5-34,36-41,64-65H,35,42-43H2,1-4H3.
What are the key properties of 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-phenylmethoxyphenyl]methyl]-2-phenylmethoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole?
3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-phenylmethoxyphenyl]methyl]-2-phenylmethoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole has a molecular weight of 925.19 g/mol, XLogP of 14.76, 14 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-phenylmethoxyphenyl]methyl]-2-phenylmethoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole is sourced from PubChem (CID 139225229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).