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

C57H48N4O2 — CID 139225231

IUPAC3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole
SMILESC#CCOc1ccc(Cc2ccc(OCC#C)c(C(c3cn(C)c4ccccc34)c3cn(C)c4ccccc34)c2)cc1C(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12
InChIInChI=1S/C57H48N4O2/c1-7-29-62-54-27-25-38(32-44(54)56(46-34-58(3)50-21-13-9-17-40(46)50)47-35-59(4)51-22-14-10-18-41(47)51)31-39-26-28-55(63-30-8-2)45(33-39)57(48-36-60(5)52-23-15-11-19-42(48)52)49-37-61(6)53-24-16-12-20-43(49)53/h1-2,9-28,32-37,56-57H,29-31H2,3-6H3
InChIKeyJARMPIMVGWSZES-UHFFFAOYSA-N
MW821.04 g/mol
LogP11.63
Rot. Bonds12

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

3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole (PubChem CID 139225231) has the molecular formula C57H48N4O2 and a molecular weight of 821.04 g/mol. Its IUPAC name is 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole.

Molecular Properties

Compound Name3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole
PubChem CID139225231
Molecular FormulaC57H48N4O2
Molecular Weight821.04 g/mol
Exact Mass820.38
IUPAC Name3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole
SMILESC#CCOc1ccc(Cc2ccc(OCC#C)c(C(c3cn(C)c4ccccc34)c3cn(C)c4ccccc34)c2)cc1C(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12
InChIInChI=1S/C57H48N4O2/c1-7-29-62-54-27-25-38(32-44(54)56(46-34-58(3)50-21-13-9-17-40(46)50)47-35-59(4)51-22-14-10-18-41(47)51)31-39-26-28-55(63-30-8-2)45(33-39)57(48-36-60(5)52-23-15-11-19-42(48)52)49-37-61(6)53-24-16-12-20-43(49)53/h1-2,9-28,32-37,56-57H,29-31H2,3-6H3
InChIKeyJARMPIMVGWSZES-UHFFFAOYSA-N
XLogP11.63
TPSA38.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.04
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium bromide
CID 54766892
7-(Cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methyl-2-(2-phenylethyl)pyrido[3,4-b]indol-2-ium bromide
CID 60195201
7-Butoxy-9-[4-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)butyl]-1-methylpyrido[3,4-b]indole
CID 71539377
2-benzyl-7-butoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
CID 44563002
Ethyl 4-[4-[bis(1-methylindol-3-yl)methyl]phenoxy]butanoate
CID 57341669
1-Methyl-9-(3-phenylpropyl)-7-(6-pyrido[3,4-b]indol-9-ylhexoxy)pyrido[3,4-b]indole;hydrochloride
CID 145953514
7-Methoxy-1-methyl-9-[4-[1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-7-yl]oxybutyl]pyrido[3,4-b]indole;hydrochloride
CID 145954148
9-Butyl-7-[6-(9-butylpyrido[3,4-b]indol-7-yl)oxyhexoxy]-1-methylpyrido[3,4-b]indole
CID 145956120
7-[4-[1-(4-Methoxyphenyl)pyrido[3,4-b]indol-9-yl]butoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrochloride
CID 145972706
7-Butoxy-9-[6-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
CID 71539378
2-Benzyl-7-(cyclohexylmethoxy)-9-(cyclohexylmethyl)-1-methylpyrido[3,4-b]indol-2-ium
CID 54766893
1-[[1-[(4-Methoxyphenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]indol-3-yl]-phenylmethyl]indole
CID 44583472

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole?
The IUPAC name of 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole (CID 139225231) is 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole.
What is the SMILES notation for 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole?
The canonical SMILES for 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole is C#CCOc1ccc(Cc2ccc(OCC#C)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-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole?
The InChIKey is JARMPIMVGWSZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48N4O2/c1-7-29-62-54-27-25-38(32-44(54)56(46-34-58(3)50-21-13-9-17-40(46)50)47-35-59(4)51-22-14-10-18-41(47)51)31-39-26-28-55(63-30-8-2)45(33-39)57(48-36-60(5)52-23-15-11-19-42(48)52)49-37-61(6)53-24-16-12-20-43(49)53/h1-2,9-28,32-37,56-57H,29-31H2,3-6H3.
What are the key properties of 3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole?
3-[[5-[[3-[bis(1-methylindol-3-yl)methyl]-4-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole has a molecular weight of 821.04 g/mol, XLogP of 11.63, 12 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-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]-(1-methylindol-3-yl)methyl]-1-methylindole is sourced from PubChem (CID 139225231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).