3-[[4-[bis(1H-indol-3-yl)methyl]phenyl]-(5-bromo-1H-indol-3-yl)methyl]-5-bromo-1H-indole

C40H28Br2N4 — CID 57326786

IUPAC3-[[4-[bis(1H-indol-3-yl)methyl]phenyl]-(5-bromo-1H-indol-3-yl)methyl]-5-bromo-1H-indole
SMILESBrc1ccc2[nH]cc(C(c3ccc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc3)c3c[nH]c4ccc(Br)cc34)c2c1
InChIInChI=1S/C40H28Br2N4/c41-25-13-15-37-29(17-25)33(21-45-37)40(34-22-46-38-16-14-26(42)18-30(34)38)24-11-9-23(10-12-24)39(31-19-43-35-7-3-1-5-27(31)35)32-20-44-36-8-4-2-6-28(32)36/h1-22,39-40,43-46H
InChIKeyXBNZJTCLBQGKOP-UHFFFAOYSA-N
MW724.50 g/mol
LogP11.50
Rot. Bonds6

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

3-[[4-[bis(1H-indol-3-yl)methyl]phenyl]-(5-bromo-1H-indol-3-yl)methyl]-5-bromo-1H-indole (PubChem CID 57326786) has the molecular formula C40H28Br2N4 and a molecular weight of 724.50 g/mol. Its IUPAC name is 3-[[4-[bis(1H-indol-3-yl)methyl]phenyl]-(5-bromo-1H-indol-3-yl)methyl]-5-bromo-1H-indole.

Molecular Properties

Compound Name3-[[4-[bis(1H-indol-3-yl)methyl]phenyl]-(5-bromo-1H-indol-3-yl)methyl]-5-bromo-1H-indole
PubChem CID57326786
Molecular FormulaC40H28Br2N4
Molecular Weight724.50 g/mol
Exact Mass722.07
IUPAC Name3-[[4-[bis(1H-indol-3-yl)methyl]phenyl]-(5-bromo-1H-indol-3-yl)methyl]-5-bromo-1H-indole
SMILESBrc1ccc2[nH]cc(C(c3ccc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc3)c3c[nH]c4ccc(Br)cc34)c2c1
InChIInChI=1S/C40H28Br2N4/c41-25-13-15-37-29(17-25)33(21-45-37)40(34-22-46-38-16-14-26(42)18-30(34)38)24-11-9-23(10-12-24)39(31-19-43-35-7-3-1-5-27(31)35)32-20-44-36-8-4-2-6-28(32)36/h1-22,39-40,43-46H
InChIKeyXBNZJTCLBQGKOP-UHFFFAOYSA-N
XLogP11.50
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.50
LogP ≤ 511.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 15637613
CID 254323
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CID 11774054
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CID 72734840
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CID 72734842
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CID 72735020
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CID 11234661
CID 11234661
CID 11478003
CID 11478003

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(1H-indol-3-yl)methyl]phenyl]-(5-bromo-1H-indol-3-yl)methyl]-5-bromo-1H-indole?
The IUPAC name of 3-[[4-[bis(1H-indol-3-yl)methyl]phenyl]-(5-bromo-1H-indol-3-yl)methyl]-5-bromo-1H-indole (CID 57326786) is 3-[[4-[bis(1H-indol-3-yl)methyl]phenyl]-(5-bromo-1H-indol-3-yl)methyl]-5-bromo-1H-indole.
What is the SMILES notation for 3-[[4-[bis(1H-indol-3-yl)methyl]phenyl]-(5-bromo-1H-indol-3-yl)methyl]-5-bromo-1H-indole?
The canonical SMILES for 3-[[4-[bis(1H-indol-3-yl)methyl]phenyl]-(5-bromo-1H-indol-3-yl)methyl]-5-bromo-1H-indole is Brc1ccc2[nH]cc(C(c3ccc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc3)c3c[nH]c4ccc(Br)cc34)c2c1.
What is the InChIKey of 3-[[4-[bis(1H-indol-3-yl)methyl]phenyl]-(5-bromo-1H-indol-3-yl)methyl]-5-bromo-1H-indole?
The InChIKey is XBNZJTCLBQGKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28Br2N4/c41-25-13-15-37-29(17-25)33(21-45-37)40(34-22-46-38-16-14-26(42)18-30(34)38)24-11-9-23(10-12-24)39(31-19-43-35-7-3-1-5-27(31)35)32-20-44-36-8-4-2-6-28(32)36/h1-22,39-40,43-46H.
What are the key properties of 3-[[4-[bis(1H-indol-3-yl)methyl]phenyl]-(5-bromo-1H-indol-3-yl)methyl]-5-bromo-1H-indole?
3-[[4-[bis(1H-indol-3-yl)methyl]phenyl]-(5-bromo-1H-indol-3-yl)methyl]-5-bromo-1H-indole has a molecular weight of 724.50 g/mol, XLogP of 11.50, 6 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[bis(1H-indol-3-yl)methyl]phenyl]-(5-bromo-1H-indol-3-yl)methyl]-5-bromo-1H-indole is sourced from PubChem (CID 57326786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).