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

C51H44N4O2 — CID 139225220

IUPAC3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-ethoxyphenyl]methyl]-2-ethoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole
SMILESCCOc1ccc(Cc2ccc(OCC)c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c2)cc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C51H44N4O2/c1-3-56-48-23-21-32(26-38(48)50(40-28-52-44-17-9-5-13-34(40)44)41-29-53-45-18-10-6-14-35(41)45)25-33-22-24-49(57-4-2)39(27-33)51(42-30-54-46-19-11-7-15-36(42)46)43-31-55-47-20-12-8-16-37(43)47/h5-24,26-31,50-55H,3-4,25H2,1-2H3
InChIKeyWZJKGKOZMZCGFB-UHFFFAOYSA-N
MW744.94 g/mol
LogP12.36
Rot. Bonds12

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

3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-ethoxyphenyl]methyl]-2-ethoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole (PubChem CID 139225220) has the molecular formula C51H44N4O2 and a molecular weight of 744.94 g/mol. Its IUPAC name is 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-ethoxyphenyl]methyl]-2-ethoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole.

Molecular Properties

Compound Name3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-ethoxyphenyl]methyl]-2-ethoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole
PubChem CID139225220
Molecular FormulaC51H44N4O2
Molecular Weight744.94 g/mol
Exact Mass744.35
IUPAC Name3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-ethoxyphenyl]methyl]-2-ethoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole
SMILESCCOc1ccc(Cc2ccc(OCC)c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c2)cc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C51H44N4O2/c1-3-56-48-23-21-32(26-38(48)50(40-28-52-44-17-9-5-13-34(40)44)41-29-53-45-18-10-6-14-35(41)45)25-33-22-24-49(57-4-2)39(27-33)51(42-30-54-46-19-11-7-15-36(42)46)43-31-55-47-20-12-8-16-37(43)47/h5-24,26-31,50-55H,3-4,25H2,1-2H3
InChIKeyWZJKGKOZMZCGFB-UHFFFAOYSA-N
XLogP12.36
TPSA81.62 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 512.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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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
1H-Indole, 3,3'-methylenebis[5-methoxy-
CID 9944370
1H-4-indolyl 2-[4-(1H-3-indolyl)-1,2,3,6-tetrahydro-1-pyridinyl]ethyl ether
CID 9975609
1H-4-indolyl 2-[3-(1H-3-indolyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethyl ether
CID 10178015
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
(3S,4R)-N-(1H-indol-5-ylmethyl)-4-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)piperidin-3-amine
CID 23647862
2-(1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]ethanamine
CID 394104

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-ethoxyphenyl]methyl]-2-ethoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole?
The IUPAC name of 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-ethoxyphenyl]methyl]-2-ethoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole (CID 139225220) is 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-ethoxyphenyl]methyl]-2-ethoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole.
What is the SMILES notation for 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-ethoxyphenyl]methyl]-2-ethoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole?
The canonical SMILES for 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-ethoxyphenyl]methyl]-2-ethoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole is CCOc1ccc(Cc2ccc(OCC)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-ethoxyphenyl]methyl]-2-ethoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole?
The InChIKey is WZJKGKOZMZCGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44N4O2/c1-3-56-48-23-21-32(26-38(48)50(40-28-52-44-17-9-5-13-34(40)44)41-29-53-45-18-10-6-14-35(41)45)25-33-22-24-49(57-4-2)39(27-33)51(42-30-54-46-19-11-7-15-36(42)46)43-31-55-47-20-12-8-16-37(43)47/h5-24,26-31,50-55H,3-4,25H2,1-2H3.
What are the key properties of 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-ethoxyphenyl]methyl]-2-ethoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole?
3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-ethoxyphenyl]methyl]-2-ethoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole has a molecular weight of 744.94 g/mol, XLogP of 12.36, 12 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-ethoxyphenyl]methyl]-2-ethoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole is sourced from PubChem (CID 139225220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).