3-tert-butyl-1H-indole;4-(2,2-dimethylpropyl)phenol

C23H31NO — CID 157173619

IUPAC3-tert-butyl-1H-indole;4-(2,2-dimethylpropyl)phenol
SMILESCC(C)(C)Cc1ccc(O)cc1.CC(C)(C)c1c[nH]c2ccccc12
InChIInChI=1S/C12H15N.C11H16O/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)8-9-4-6-10(12)7-5-9/h4-8,13H,1-3H3;4-7,12H,8H2,1-3H3
InChIKeyANTIZCKQMUXCJN-UHFFFAOYSA-N
MW337.51 g/mol
LogP6.45
Rot. Bonds1

About 3-tert-butyl-1H-indole;4-(2,2-dimethylpropyl)phenol

3-tert-butyl-1H-indole;4-(2,2-dimethylpropyl)phenol (PubChem CID 157173619) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is 3-tert-butyl-1H-indole;4-(2,2-dimethylpropyl)phenol.

Molecular Properties

Compound Name3-tert-butyl-1H-indole;4-(2,2-dimethylpropyl)phenol
PubChem CID157173619
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Name3-tert-butyl-1H-indole;4-(2,2-dimethylpropyl)phenol
SMILESCC(C)(C)Cc1ccc(O)cc1.CC(C)(C)c1c[nH]c2ccccc12
InChIInChI=1S/C12H15N.C11H16O/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)8-9-4-6-10(12)7-5-9/h4-8,13H,1-3H3;4-7,12H,8H2,1-3H3
InChIKeyANTIZCKQMUXCJN-UHFFFAOYSA-N
XLogP6.45
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-(1H-indol-3-yl)propan-2-amine
CID 18668060
2,2,2-tris(1H-indol-3-yl)ethanol
CID 146232723
2-(1H-indol-3-yl)-2-methylpropanedioic acid
CID 70075508
3-[1,1-bis(1H-indol-3-yl)butyl]-1H-indole
CID 20847832
2-fluoro-2-(1H-indol-3-yl)propan-1-amine
CID 83853895
2-tert-butyl-7-[2-(1H-indol-3-yl)-2-methylpropyl]quinazoline
CID 155455537
(2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 135070182
2-(1H-indol-3-yl)-N-methylethanamine;4-[2-(methylamino)ethyl]phenol
CID 143831830
2,2-difluoro-2-(1H-indol-3-yl)ethanol
CID 116841147
3-(1,1-difluoropropyl)-1H-indole
CID 116841267
(2S)-2-amino-3-(1H-indol-3-yl)-2,3-dimethylbutanoic acid;silane
CID 159014454
N-[2-(1H-indol-3-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 113084102

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1H-indole;4-(2,2-dimethylpropyl)phenol?
The IUPAC name of 3-tert-butyl-1H-indole;4-(2,2-dimethylpropyl)phenol (CID 157173619) is 3-tert-butyl-1H-indole;4-(2,2-dimethylpropyl)phenol.
What is the SMILES notation for 3-tert-butyl-1H-indole;4-(2,2-dimethylpropyl)phenol?
The canonical SMILES for 3-tert-butyl-1H-indole;4-(2,2-dimethylpropyl)phenol is CC(C)(C)Cc1ccc(O)cc1.CC(C)(C)c1c[nH]c2ccccc12.
What is the InChIKey of 3-tert-butyl-1H-indole;4-(2,2-dimethylpropyl)phenol?
The InChIKey is ANTIZCKQMUXCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C11H16O/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)8-9-4-6-10(12)7-5-9/h4-8,13H,1-3H3;4-7,12H,8H2,1-3H3.
What are the key properties of 3-tert-butyl-1H-indole;4-(2,2-dimethylpropyl)phenol?
3-tert-butyl-1H-indole;4-(2,2-dimethylpropyl)phenol has a molecular weight of 337.51 g/mol, XLogP of 6.45, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1H-indole;4-(2,2-dimethylpropyl)phenol is sourced from PubChem (CID 157173619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).