(2S)-2-methyl-1-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-3-(trideuteriomethyl)-2H-imidazole

C19H25N3 — CID 118262176

IUPAC(2S)-2-methyl-1-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-3-(trideuteriomethyl)-2H-imidazole
SMILES[2H]C([2H])([2H])N1C=CN(c2c(C)ccn2-c2ccccc2C(C)C)[C@H]1C
InChIInChI=1S/C19H25N3/c1-14(2)17-8-6-7-9-18(17)22-11-10-15(3)19(22)21-13-12-20(5)16(21)4/h6-14,16H,1-5H3/t16-/m0/s1/i5D3
InChIKeyQUNDFSFAQYAQFJ-GZGCPLTBSA-N
MW298.45 g/mol
LogP4.48
Rot. Bonds4

About (2S)-2-methyl-1-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-3-(trideuteriomethyl)-2H-imidazole

(2S)-2-methyl-1-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-3-(trideuteriomethyl)-2H-imidazole (PubChem CID 118262176) has the molecular formula C19H25N3 and a molecular weight of 298.45 g/mol. Its IUPAC name is (2S)-2-methyl-1-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-3-(trideuteriomethyl)-2H-imidazole.

Molecular Properties

Compound Name(2S)-2-methyl-1-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-3-(trideuteriomethyl)-2H-imidazole
PubChem CID118262176
Molecular FormulaC19H25N3
Molecular Weight298.45 g/mol
Exact Mass298.22
IUPAC Name(2S)-2-methyl-1-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-3-(trideuteriomethyl)-2H-imidazole
SMILES[2H]C([2H])([2H])N1C=CN(c2c(C)ccn2-c2ccccc2C(C)C)[C@H]1C
InChIInChI=1S/C19H25N3/c1-14(2)17-8-6-7-9-18(17)22-11-10-15(3)19(22)21-13-12-20(5)16(21)4/h6-14,16H,1-5H3/t16-/m0/s1/i5D3
InChIKeyQUNDFSFAQYAQFJ-GZGCPLTBSA-N
XLogP4.48
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-3-(trideuteriomethyl)-2H-imidazole?
The IUPAC name of (2S)-2-methyl-1-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-3-(trideuteriomethyl)-2H-imidazole (CID 118262176) is (2S)-2-methyl-1-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-3-(trideuteriomethyl)-2H-imidazole.
What is the SMILES notation for (2S)-2-methyl-1-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-3-(trideuteriomethyl)-2H-imidazole?
The canonical SMILES for (2S)-2-methyl-1-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-3-(trideuteriomethyl)-2H-imidazole is [2H]C([2H])([2H])N1C=CN(c2c(C)ccn2-c2ccccc2C(C)C)[C@H]1C.
What is the InChIKey of (2S)-2-methyl-1-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-3-(trideuteriomethyl)-2H-imidazole?
The InChIKey is QUNDFSFAQYAQFJ-GZGCPLTBSA-N. The full InChI is InChI=1S/C19H25N3/c1-14(2)17-8-6-7-9-18(17)22-11-10-15(3)19(22)21-13-12-20(5)16(21)4/h6-14,16H,1-5H3/t16-/m0/s1/i5D3.
What are the key properties of (2S)-2-methyl-1-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-3-(trideuteriomethyl)-2H-imidazole?
(2S)-2-methyl-1-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-3-(trideuteriomethyl)-2H-imidazole has a molecular weight of 298.45 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-3-(trideuteriomethyl)-2H-imidazole is sourced from PubChem (CID 118262176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).