2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole

C22H21F3N4 — CID 67595769

IUPAC2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc12
InChIInChI=1S/C22H21F3N4/c1-29-8-2-3-16(29)9-14-12-26-18-6-4-13(10-17(14)18)21-27-19-7-5-15(22(23,24)25)11-20(19)28-21/h4-7,10-12,16,26H,2-3,8-9H2,1H3,(H,27,28)/t16-/m1/s1
InChIKeyWHYPLXCQZQXZQW-MRXNPFEDSA-N
MW398.43 g/mol
LogP5.37
Rot. Bonds3

About 2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole

2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 67595769) has the molecular formula C22H21F3N4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID67595769
Molecular FormulaC22H21F3N4
Molecular Weight398.43 g/mol
Exact Mass398.17
IUPAC Name2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc12
InChIInChI=1S/C22H21F3N4/c1-29-8-2-3-16(29)9-14-12-26-18-6-4-13(10-17(14)18)21-27-19-7-5-15(22(23,24)25)11-20(19)28-21/h4-7,10-12,16,26H,2-3,8-9H2,1H3,(H,27,28)/t16-/m1/s1
InChIKeyWHYPLXCQZQXZQW-MRXNPFEDSA-N
XLogP5.37
TPSA47.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole (CID 67595769) is 2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole is CN1CCC[C@@H]1Cc1c[nH]c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc12.
What is the InChIKey of 2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is WHYPLXCQZQXZQW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21F3N4/c1-29-8-2-3-16(29)9-14-12-26-18-6-4-13(10-17(14)18)21-27-19-7-5-15(22(23,24)25)11-20(19)28-21/h4-7,10-12,16,26H,2-3,8-9H2,1H3,(H,27,28)/t16-/m1/s1.
What are the key properties of 2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole?
2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 398.43 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 67595769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).