1-[[3,5-bis(indol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]indole

C36H33N3 — CID 102177432

IUPAC1-[[3,5-bis(indol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]indole
SMILESCc1c(Cn2ccc3ccccc32)c(C)c(Cn2ccc3ccccc32)c(C)c1Cn1ccc2ccccc21
InChIInChI=1S/C36H33N3/c1-25-31(22-37-19-16-28-10-4-7-13-34(28)37)26(2)33(24-39-21-18-30-12-6-9-15-36(30)39)27(3)32(25)23-38-20-17-29-11-5-8-14-35(29)38/h4-21H,22-24H2,1-3H3
InChIKeyVLGJLCBMZVDALU-UHFFFAOYSA-N
MW507.68 g/mol
LogP8.62
Rot. Bonds6

About 1-[[3,5-bis(indol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]indole

1-[[3,5-bis(indol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]indole (PubChem CID 102177432) has the molecular formula C36H33N3 and a molecular weight of 507.68 g/mol. Its IUPAC name is 1-[[3,5-bis(indol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]indole.

Molecular Properties

Compound Name1-[[3,5-bis(indol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]indole
PubChem CID102177432
Molecular FormulaC36H33N3
Molecular Weight507.68 g/mol
Exact Mass507.27
IUPAC Name1-[[3,5-bis(indol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]indole
SMILESCc1c(Cn2ccc3ccccc32)c(C)c(Cn2ccc3ccccc32)c(C)c1Cn1ccc2ccccc21
InChIInChI=1S/C36H33N3/c1-25-31(22-37-19-16-28-10-4-7-13-34(28)37)26(2)33(24-39-21-18-30-12-6-9-15-36(30)39)27(3)32(25)23-38-20-17-29-11-5-8-14-35(29)38/h4-21H,22-24H2,1-3H3
InChIKeyVLGJLCBMZVDALU-UHFFFAOYSA-N
XLogP8.62
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(indol-1-ylmethyl)benzene-1,3-diamine
CID 141087878
1-[(2,6-difluorophenyl)methyl]indole
CID 22256904
1-[(2,3,6-trifluorophenyl)methyl]indole
CID 22256789
1-ethylindole;propane
CID 91144409
1-(pyrimidin-2-ylmethyl)indole
CID 63810960
1-[(1-methylpyridin-1-ium-4-yl)methyl]indole
CID 71418458
[4-(indol-1-ylmethyl)phenyl]methanamine
CID 43134818
methanamine;1-(2-phenylethyl)indole
CID 144619116
1-[(1-ethylimidazol-2-yl)methyl]indole
CID 63811583
1-[(1-methylpyrazol-4-yl)methyl]indole
CID 55238822
CID 58655955
CID 58655955
1-(2-fluoroethyl)indole
CID 80694500

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(indol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]indole?
The IUPAC name of 1-[[3,5-bis(indol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]indole (CID 102177432) is 1-[[3,5-bis(indol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]indole.
What is the SMILES notation for 1-[[3,5-bis(indol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]indole?
The canonical SMILES for 1-[[3,5-bis(indol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]indole is Cc1c(Cn2ccc3ccccc32)c(C)c(Cn2ccc3ccccc32)c(C)c1Cn1ccc2ccccc21.
What is the InChIKey of 1-[[3,5-bis(indol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]indole?
The InChIKey is VLGJLCBMZVDALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3/c1-25-31(22-37-19-16-28-10-4-7-13-34(28)37)26(2)33(24-39-21-18-30-12-6-9-15-36(30)39)27(3)32(25)23-38-20-17-29-11-5-8-14-35(29)38/h4-21H,22-24H2,1-3H3.
What are the key properties of 1-[[3,5-bis(indol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]indole?
1-[[3,5-bis(indol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]indole has a molecular weight of 507.68 g/mol, XLogP of 8.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(indol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]indole is sourced from PubChem (CID 102177432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).