1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]indole

C26H33N3 — CID 118262173

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]indole
SMILES[2H]C([2H])([2H])N1C=CN(c2c(C)c3ccccc3n2-c2c(C(C)C)cccc2C(C)C)[C@H]1C
InChIInChI=1S/C26H33N3/c1-17(2)21-12-10-13-22(18(3)4)25(21)29-24-14-9-8-11-23(24)19(5)26(29)28-16-15-27(7)20(28)6/h8-18,20H,1-7H3/t20-/m0/s1/i7D3
InChIKeyBBKKKDINEACMET-YAMWQXHTSA-N
MW390.59 g/mol
LogP6.75
Rot. Bonds5

About 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]indole

1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]indole (PubChem CID 118262173) has the molecular formula C26H33N3 and a molecular weight of 390.59 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]indole.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]indole
PubChem CID118262173
Molecular FormulaC26H33N3
Molecular Weight390.59 g/mol
Exact Mass390.29
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]indole
SMILES[2H]C([2H])([2H])N1C=CN(c2c(C)c3ccccc3n2-c2c(C(C)C)cccc2C(C)C)[C@H]1C
InChIInChI=1S/C26H33N3/c1-17(2)21-12-10-13-22(18(3)4)25(21)29-24-14-9-8-11-23(24)19(5)26(29)28-16-15-27(7)20(28)6/h8-18,20H,1-7H3/t20-/m0/s1/i7D3
InChIKeyBBKKKDINEACMET-YAMWQXHTSA-N
XLogP6.75
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.59
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]indole?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]indole (CID 118262173) is 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]indole.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]indole?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]indole is [2H]C([2H])([2H])N1C=CN(c2c(C)c3ccccc3n2-c2c(C(C)C)cccc2C(C)C)[C@H]1C.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]indole?
The InChIKey is BBKKKDINEACMET-YAMWQXHTSA-N. The full InChI is InChI=1S/C26H33N3/c1-17(2)21-12-10-13-22(18(3)4)25(21)29-24-14-9-8-11-23(24)19(5)26(29)28-16-15-27(7)20(28)6/h8-18,20H,1-7H3/t20-/m0/s1/i7D3.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]indole?
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]indole has a molecular weight of 390.59 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]indole is sourced from PubChem (CID 118262173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).