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

C53H44N4O2 — CID 139225226

IUPAC3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole
SMILESC=CCOc1ccc(Cc2ccc(OCC=C)c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c2)cc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C53H44N4O2/c1-3-25-58-50-23-21-34(28-40(50)52(42-30-54-46-17-9-5-13-36(42)46)43-31-55-47-18-10-6-14-37(43)47)27-35-22-24-51(59-26-4-2)41(29-35)53(44-32-56-48-19-11-7-15-38(44)48)45-33-57-49-20-12-8-16-39(45)49/h3-24,28-33,52-57H,1-2,25-27H2
InChIKeyAWRKEAJSGVPOAS-UHFFFAOYSA-N
MW768.96 g/mol
LogP12.69
Rot. Bonds14

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

3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole (PubChem CID 139225226) has the molecular formula C53H44N4O2 and a molecular weight of 768.96 g/mol. Its IUPAC name is 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole.

Molecular Properties

Compound Name3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole
PubChem CID139225226
Molecular FormulaC53H44N4O2
Molecular Weight768.96 g/mol
Exact Mass768.35
IUPAC Name3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole
SMILESC=CCOc1ccc(Cc2ccc(OCC=C)c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c2)cc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C53H44N4O2/c1-3-25-58-50-23-21-34(28-40(50)52(42-30-54-46-17-9-5-13-36(42)46)43-31-55-47-18-10-6-14-37(43)47)27-35-22-24-51(59-26-4-2)41(29-35)53(44-32-56-48-19-11-7-15-38(44)48)45-33-57-49-20-12-8-16-39(45)49/h3-24,28-33,52-57H,1-2,25-27H2
InChIKeyAWRKEAJSGVPOAS-UHFFFAOYSA-N
XLogP12.69
TPSA81.62 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.96
LogP ≤ 512.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1H-4-indolyl 3-[3-(1H-3-indolyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]propyl ether
CID 10222461
2-(5-{3-[3-(2-Amino-ethyl)-1H-indol-5-yloxymethyl]-benzyloxy}-1H-indol-3-yl)-ethylamine
CID 10647387
2-(5-{2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-ethoxy}-1H-indol-3-yl)-ethylamine
CID 10809674
2-(5-{6-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-hexyloxy}-1H-indol-3-yl)-ethylamine
CID 10836606
2-(5-((4-((3-(2-aminoethyl)-1H-indol-5-yloxy)methyl)phenyl)methoxy)-1H-indol-3-yl)ethanamine
CID 11797998
YM-75440
CID 11372147
1H-4-indolyl 2-[4-(1H-3-indolyl)-1,2,3,6-tetrahydro-1-pyridinyl]ethyl ether
CID 9975609
2-{5-[2-(4-{2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-ethyl}-piperazin-1-yl)-ethoxy]-1H-indol-3-yl}-ethylamine
CID 10791244
1H-4-indolyl 2-[3-(1H-3-indolyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethyl ether
CID 10178015
[2-(1H-Indol-4-yloxy)-ethyl]-[3-(1H-indol-3-yl)-propyl]-amine
CID 11313610
2-(5-{2-[3-(2-Amino-ethyl)-1H-indol-5-yloxymethyl]-benzyloxy}-1H-indol-3-yl)-ethylamine
CID 11797999
4-phenylmethoxy-3-(2,2,5,5-tetradeuteriopyrrolidin-3-yl)-1H-indole
CID 163393950

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole?
The IUPAC name of 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole (CID 139225226) is 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole.
What is the SMILES notation for 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole?
The canonical SMILES for 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole is C=CCOc1ccc(Cc2ccc(OCC=C)c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c2)cc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole?
The InChIKey is AWRKEAJSGVPOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44N4O2/c1-3-25-58-50-23-21-34(28-40(50)52(42-30-54-46-17-9-5-13-36(42)46)43-31-55-47-18-10-6-14-37(43)47)27-35-22-24-51(59-26-4-2)41(29-35)53(44-32-56-48-19-11-7-15-38(44)48)45-33-57-49-20-12-8-16-39(45)49/h3-24,28-33,52-57H,1-2,25-27H2.
What are the key properties of 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole?
3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole has a molecular weight of 768.96 g/mol, XLogP of 12.69, 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(1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole is sourced from PubChem (CID 139225226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).