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

C40H30N4 — CID 57326685

IUPAC3-[[3-[bis(1H-indol-3-yl)methyl]phenyl]-(1H-indol-3-yl)methyl]-1H-indole
SMILESc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C40H30N4/c1-5-16-35-27(12-1)31(21-41-35)39(32-22-42-36-17-6-2-13-28(32)36)25-10-9-11-26(20-25)40(33-23-43-37-18-7-3-14-29(33)37)34-24-44-38-19-8-4-15-30(34)38/h1-24,39-44H
InChIKeyJRPUXWJHJQXERQ-UHFFFAOYSA-N
MW566.71 g/mol
LogP9.97
Rot. Bonds6

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

3-[[3-[bis(1H-indol-3-yl)methyl]phenyl]-(1H-indol-3-yl)methyl]-1H-indole (PubChem CID 57326685) has the molecular formula C40H30N4 and a molecular weight of 566.71 g/mol. Its IUPAC name is 3-[[3-[bis(1H-indol-3-yl)methyl]phenyl]-(1H-indol-3-yl)methyl]-1H-indole.

Molecular Properties

Compound Name3-[[3-[bis(1H-indol-3-yl)methyl]phenyl]-(1H-indol-3-yl)methyl]-1H-indole
PubChem CID57326685
Molecular FormulaC40H30N4
Molecular Weight566.71 g/mol
Exact Mass566.25
IUPAC Name3-[[3-[bis(1H-indol-3-yl)methyl]phenyl]-(1H-indol-3-yl)methyl]-1H-indole
SMILESc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C40H30N4/c1-5-16-35-27(12-1)31(21-41-35)39(32-22-42-36-17-6-2-13-28(32)36)25-10-9-11-26(20-25)40(33-23-43-37-18-7-3-14-29(33)37)34-24-44-38-19-8-4-15-30(34)38/h1-24,39-44H
InChIKeyJRPUXWJHJQXERQ-UHFFFAOYSA-N
XLogP9.97
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 59.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[bis(1H-indol-3-yl)methyl]phenyl]-(1H-indol-3-yl)methyl]-1H-indole?
The IUPAC name of 3-[[3-[bis(1H-indol-3-yl)methyl]phenyl]-(1H-indol-3-yl)methyl]-1H-indole (CID 57326685) is 3-[[3-[bis(1H-indol-3-yl)methyl]phenyl]-(1H-indol-3-yl)methyl]-1H-indole.
What is the SMILES notation for 3-[[3-[bis(1H-indol-3-yl)methyl]phenyl]-(1H-indol-3-yl)methyl]-1H-indole?
The canonical SMILES for 3-[[3-[bis(1H-indol-3-yl)methyl]phenyl]-(1H-indol-3-yl)methyl]-1H-indole is c1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1.
What is the InChIKey of 3-[[3-[bis(1H-indol-3-yl)methyl]phenyl]-(1H-indol-3-yl)methyl]-1H-indole?
The InChIKey is JRPUXWJHJQXERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4/c1-5-16-35-27(12-1)31(21-41-35)39(32-22-42-36-17-6-2-13-28(32)36)25-10-9-11-26(20-25)40(33-23-43-37-18-7-3-14-29(33)37)34-24-44-38-19-8-4-15-30(34)38/h1-24,39-44H.
What are the key properties of 3-[[3-[bis(1H-indol-3-yl)methyl]phenyl]-(1H-indol-3-yl)methyl]-1H-indole?
3-[[3-[bis(1H-indol-3-yl)methyl]phenyl]-(1H-indol-3-yl)methyl]-1H-indole has a molecular weight of 566.71 g/mol, XLogP of 9.97, 6 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[bis(1H-indol-3-yl)methyl]phenyl]-(1H-indol-3-yl)methyl]-1H-indole is sourced from PubChem (CID 57326685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).