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

C53H48N4O2 — CID 139225222

IUPAC3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-propan-2-yloxyphenyl]methyl]-2-propan-2-yloxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole
SMILESCC(C)Oc1ccc(Cc2ccc(OC(C)C)c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c2)cc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C53H48N4O2/c1-32(2)58-50-23-21-34(26-40(50)52(42-28-54-46-17-9-5-13-36(42)46)43-29-55-47-18-10-6-14-37(43)47)25-35-22-24-51(59-33(3)4)41(27-35)53(44-30-56-48-19-11-7-15-38(44)48)45-31-57-49-20-12-8-16-39(45)49/h5-24,26-33,52-57H,25H2,1-4H3
InChIKeyIUURLTHFAJFKCU-UHFFFAOYSA-N
MW772.99 g/mol
LogP13.14
Rot. Bonds12

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

3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-propan-2-yloxyphenyl]methyl]-2-propan-2-yloxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole (PubChem CID 139225222) has the molecular formula C53H48N4O2 and a molecular weight of 772.99 g/mol. Its IUPAC name is 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-propan-2-yloxyphenyl]methyl]-2-propan-2-yloxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole.

Molecular Properties

Compound Name3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-propan-2-yloxyphenyl]methyl]-2-propan-2-yloxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole
PubChem CID139225222
Molecular FormulaC53H48N4O2
Molecular Weight772.99 g/mol
Exact Mass772.38
IUPAC Name3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-propan-2-yloxyphenyl]methyl]-2-propan-2-yloxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole
SMILESCC(C)Oc1ccc(Cc2ccc(OC(C)C)c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c2)cc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C53H48N4O2/c1-32(2)58-50-23-21-34(26-40(50)52(42-28-54-46-17-9-5-13-36(42)46)43-29-55-47-18-10-6-14-37(43)47)25-35-22-24-51(59-33(3)4)41(27-35)53(44-30-56-48-19-11-7-15-38(44)48)45-31-57-49-20-12-8-16-39(45)49/h5-24,26-33,52-57H,25H2,1-4H3
InChIKeyIUURLTHFAJFKCU-UHFFFAOYSA-N
XLogP13.14
TPSA81.62 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.99
LogP ≤ 513.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-propan-2-yloxyphenyl]methyl]-2-propan-2-yloxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole with MolForge

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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-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-methyl-4-[4-(6-phenylmethoxy-1H-indol-3-yl)heptan-4-yl]phenol
CID 145969020
5-ethoxy-3-[1-[(4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 155531801
3-[1-[(4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-propan-2-yloxy-1H-indole
CID 155549528

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-propan-2-yloxyphenyl]methyl]-2-propan-2-yloxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole?
The IUPAC name of 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-propan-2-yloxyphenyl]methyl]-2-propan-2-yloxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole (CID 139225222) is 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-propan-2-yloxyphenyl]methyl]-2-propan-2-yloxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole.
What is the SMILES notation for 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-propan-2-yloxyphenyl]methyl]-2-propan-2-yloxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole?
The canonical SMILES for 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-propan-2-yloxyphenyl]methyl]-2-propan-2-yloxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole is CC(C)Oc1ccc(Cc2ccc(OC(C)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-propan-2-yloxyphenyl]methyl]-2-propan-2-yloxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole?
The InChIKey is IUURLTHFAJFKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48N4O2/c1-32(2)58-50-23-21-34(26-40(50)52(42-28-54-46-17-9-5-13-36(42)46)43-29-55-47-18-10-6-14-37(43)47)25-35-22-24-51(59-33(3)4)41(27-35)53(44-30-56-48-19-11-7-15-38(44)48)45-31-57-49-20-12-8-16-39(45)49/h5-24,26-33,52-57H,25H2,1-4H3.
What are the key properties of 3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-propan-2-yloxyphenyl]methyl]-2-propan-2-yloxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole?
3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-propan-2-yloxyphenyl]methyl]-2-propan-2-yloxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole has a molecular weight of 772.99 g/mol, XLogP of 13.14, 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-propan-2-yloxyphenyl]methyl]-2-propan-2-yloxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole is sourced from PubChem (CID 139225222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).