2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile

C21H18F3N5O2 — CID 90057030

About 2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile

2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 90057030) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
• PubChem CID: 90057030
• Molecular Formula: C21H18F3N5O2
• Molecular Weight: 429.40 g/mol
• Exact Mass: 429.14
• IUPAC Name: 2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
• SMILES: CN[C@H](O)c1cc(C)c2[nH]ccc2c1C(O)(c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F
• InChI: InChI=1S/C21H18F3N5O2/c1-10-7-13(18(30)26-2)16(12-5-6-27-17(10)12)20(31,21(22,23)24)19-28-14-4-3-11(9-25)8-15(14)29-19/h3-8,18,26-27,30-31H,1-2H3,(H,28,29)/t18-,20?/m1/s1
• InChIKey: JPYYXRJOQZSYSL-QSVWIEALSA-N
• XLogP: 3.23
• TPSA: 120.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.40
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?

The IUPAC name of 2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile (CID 90057030) is 2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile.

What is the SMILES notation for 2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?

The canonical SMILES for 2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile is CN[C@H](O)c1cc(C)c2[nH]ccc2c1C(O)(c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F.

What is the InChIKey of 2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?

The InChIKey is JPYYXRJOQZSYSL-QSVWIEALSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-10-7-13(18(30)26-2)16(12-5-6-27-17(10)12)20(31,21(22,23)24)19-28-14-4-3-11(9-25)8-15(14)29-19/h3-8,18,26-27,30-31H,1-2H3,(H,28,29)/t18-,20?/m1/s1.

What are the key properties of 2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?

2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 429.40 g/mol, XLogP of 3.23, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 90057030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).