3-[2-(4-tert-butylphenyl)-1-(1H-indol-3-yl)ethyl]-1H-indole

C28H28N2 — CID 132529632

IUPAC3-[2-(4-tert-butylphenyl)-1-(1H-indol-3-yl)ethyl]-1H-indole
SMILESCC(C)(C)c1ccc(CC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H28N2/c1-28(2,3)20-14-12-19(13-15-20)16-23(24-17-29-26-10-6-4-8-21(24)26)25-18-30-27-11-7-5-9-22(25)27/h4-15,17-18,23,29-30H,16H2,1-3H3
InChIKeyBXTASRXPEZNEFP-UHFFFAOYSA-N
MW392.55 g/mol
LogP7.32
Rot. Bonds4

About 3-[2-(4-tert-butylphenyl)-1-(1H-indol-3-yl)ethyl]-1H-indole

3-[2-(4-tert-butylphenyl)-1-(1H-indol-3-yl)ethyl]-1H-indole (PubChem CID 132529632) has the molecular formula C28H28N2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 3-[2-(4-tert-butylphenyl)-1-(1H-indol-3-yl)ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-(4-tert-butylphenyl)-1-(1H-indol-3-yl)ethyl]-1H-indole
PubChem CID132529632
Molecular FormulaC28H28N2
Molecular Weight392.55 g/mol
Exact Mass392.23
IUPAC Name3-[2-(4-tert-butylphenyl)-1-(1H-indol-3-yl)ethyl]-1H-indole
SMILESCC(C)(C)c1ccc(CC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H28N2/c1-28(2,3)20-14-12-19(13-15-20)16-23(24-17-29-26-10-6-4-8-21(24)26)25-18-30-27-11-7-5-9-22(25)27/h4-15,17-18,23,29-30H,16H2,1-3H3
InChIKeyBXTASRXPEZNEFP-UHFFFAOYSA-N
XLogP7.32
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

(1R)-1-(1H-indol-3-yl)-2,2-dimethylpropan-1-amine
CID 131535143
3-propan-2-yl-1H-indole
CID 12534824
3-[2-[4-[2,2-bis(5-hydroxy-1H-indol-3-yl)ethyl]phenyl]-1-(5-hydroxy-1H-indol-3-yl)ethyl]-1H-indol-5-ol
CID 155565501
3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 42808915
2-(1H-indol-3-yl)-2-phenylethanamine
CID 609935
2-(4-tert-butylphenoxy)-N-[(4-ethylphenyl)-(1H-indol-3-yl)methyl]-N-methylacetamide
CID 51064503
2-(1H-indol-3-yl)propan-1-amine
CID 6452095
3-[phenyl(trityloxy)methyl]-1H-indole
CID 134974543
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855
[(2S)-2-(1H-indol-3-yl)-2-(2-methoxyphenyl)ethyl]azanium
CID 7061229
N-benzyl-2-(1H-indol-3-yl)propan-1-amine
CID 132526366
2-(1H-indol-3-yl)propan-1-amine;hydrochloride
CID 11970278

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butylphenyl)-1-(1H-indol-3-yl)ethyl]-1H-indole?
The IUPAC name of 3-[2-(4-tert-butylphenyl)-1-(1H-indol-3-yl)ethyl]-1H-indole (CID 132529632) is 3-[2-(4-tert-butylphenyl)-1-(1H-indol-3-yl)ethyl]-1H-indole.
What is the SMILES notation for 3-[2-(4-tert-butylphenyl)-1-(1H-indol-3-yl)ethyl]-1H-indole?
The canonical SMILES for 3-[2-(4-tert-butylphenyl)-1-(1H-indol-3-yl)ethyl]-1H-indole is CC(C)(C)c1ccc(CC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 3-[2-(4-tert-butylphenyl)-1-(1H-indol-3-yl)ethyl]-1H-indole?
The InChIKey is BXTASRXPEZNEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2/c1-28(2,3)20-14-12-19(13-15-20)16-23(24-17-29-26-10-6-4-8-21(24)26)25-18-30-27-11-7-5-9-22(25)27/h4-15,17-18,23,29-30H,16H2,1-3H3.
What are the key properties of 3-[2-(4-tert-butylphenyl)-1-(1H-indol-3-yl)ethyl]-1H-indole?
3-[2-(4-tert-butylphenyl)-1-(1H-indol-3-yl)ethyl]-1H-indole has a molecular weight of 392.55 g/mol, XLogP of 7.32, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylphenyl)-1-(1H-indol-3-yl)ethyl]-1H-indole is sourced from PubChem (CID 132529632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).