3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole

C57H52N4O2 — CID 139225235

IUPAC3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
SMILESC=CCOc1ccc(Cc2ccc(OCC=C)c(C(c3c(C)[nH]c4ccccc34)c3c(C)[nH]c4ccccc34)c2)cc1C(c1c(C)[nH]c2ccccc12)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C57H52N4O2/c1-7-29-62-50-27-25-38(32-44(50)56(52-34(3)58-46-21-13-9-17-40(46)52)53-35(4)59-47-22-14-10-18-41(47)53)31-39-26-28-51(63-30-8-2)45(33-39)57(54-36(5)60-48-23-15-11-19-42(48)54)55-37(6)61-49-24-16-12-20-43(49)55/h7-28,32-33,56-61H,1-2,29-31H2,3-6H3
InChIKeyZPSSNFAAHAXPPF-UHFFFAOYSA-N
MW825.07 g/mol
LogP13.93
Rot. Bonds14

About 3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole

3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole (PubChem CID 139225235) has the molecular formula C57H52N4O2 and a molecular weight of 825.07 g/mol. Its IUPAC name is 3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
PubChem CID139225235
Molecular FormulaC57H52N4O2
Molecular Weight825.07 g/mol
Exact Mass824.41
IUPAC Name3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
SMILESC=CCOc1ccc(Cc2ccc(OCC=C)c(C(c3c(C)[nH]c4ccccc34)c3c(C)[nH]c4ccccc34)c2)cc1C(c1c(C)[nH]c2ccccc12)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C57H52N4O2/c1-7-29-62-50-27-25-38(32-44(50)56(52-34(3)58-46-21-13-9-17-40(46)52)53-35(4)59-47-22-14-10-18-41(47)53)31-39-26-28-51(63-30-8-2)45(33-39)57(54-36(5)60-48-23-15-11-19-42(48)54)55-37(6)61-49-24-16-12-20-43(49)55/h7-28,32-33,56-61H,1-2,29-31H2,3-6H3
InChIKeyZPSSNFAAHAXPPF-UHFFFAOYSA-N
XLogP13.93
TPSA81.62 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.07
LogP ≤ 513.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 21129
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CID 9949081
YM-75440
CID 11372147
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CID 135503060
5,15-Bis(4-methoxyphenyl)porphyrin
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Bisgerayafoline B
CID 71725436
Bisgerayafoline C
CID 71725437
O-Methylmurrayamine A
CID 14892681
4-(4-{2-[5-Benzyloxy-2-(3,5-dimethyl-phenyl)-1H-indol-3-yl]-ethylamino}-butyl)-phenol
CID 44365638
5-(4-Methoxyphenyl)-15-phenylporphyrin
CID 135404821

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole?
The IUPAC name of 3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole (CID 139225235) is 3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole?
The canonical SMILES for 3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole is C=CCOc1ccc(Cc2ccc(OCC=C)c(C(c3c(C)[nH]c4ccccc34)c3c(C)[nH]c4ccccc34)c2)cc1C(c1c(C)[nH]c2ccccc12)c1c(C)[nH]c2ccccc12.
What is the InChIKey of 3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole?
The InChIKey is ZPSSNFAAHAXPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H52N4O2/c1-7-29-62-50-27-25-38(32-44(50)56(52-34(3)58-46-21-13-9-17-40(46)52)53-35(4)59-47-22-14-10-18-41(47)53)31-39-26-28-51(63-30-8-2)45(33-39)57(54-36(5)60-48-23-15-11-19-42(48)54)55-37(6)61-49-24-16-12-20-43(49)55/h7-28,32-33,56-61H,1-2,29-31H2,3-6H3.
What are the key properties of 3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole?
3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole has a molecular weight of 825.07 g/mol, XLogP of 13.93, 14 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole is sourced from PubChem (CID 139225235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).