[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-[5-(trifluoromethoxy)-1H-indol-2-yl]methanone

C23H21F3N4O2 — CID 24776356

IUPAC[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-[5-(trifluoromethoxy)-1H-indol-2-yl]methanone
SMILESCCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2cc3cc(OC(F)(F)F)ccc3[nH]2)C1
InChIInChI=1S/C23H21F3N4O2/c1-2-21-28-18-5-3-4-6-20(18)30(21)15-9-10-29(13-15)22(31)19-12-14-11-16(32-23(24,25)26)7-8-17(14)27-19/h3-8,11-12,15,27H,2,9-10,13H2,1H3/t15-/m1/s1
InChIKeyOPDMNQXBFDZQTH-OAHLLOKOSA-N
MW442.44 g/mol
LogP5.07
Rot. Bonds4

About [(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-[5-(trifluoromethoxy)-1H-indol-2-yl]methanone

[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-[5-(trifluoromethoxy)-1H-indol-2-yl]methanone (PubChem CID 24776356) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is [(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-[5-(trifluoromethoxy)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-[5-(trifluoromethoxy)-1H-indol-2-yl]methanone
PubChem CID24776356
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-[5-(trifluoromethoxy)-1H-indol-2-yl]methanone
SMILESCCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2cc3cc(OC(F)(F)F)ccc3[nH]2)C1
InChIInChI=1S/C23H21F3N4O2/c1-2-21-28-18-5-3-4-6-20(18)30(21)15-9-10-29(13-15)22(31)19-12-14-11-16(32-23(24,25)26)7-8-17(14)27-19/h3-8,11-12,15,27H,2,9-10,13H2,1H3/t15-/m1/s1
InChIKeyOPDMNQXBFDZQTH-OAHLLOKOSA-N
XLogP5.07
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-[5-(trifluoromethoxy)-1H-indol-2-yl]methanone?
The IUPAC name of [(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-[5-(trifluoromethoxy)-1H-indol-2-yl]methanone (CID 24776356) is [(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-[5-(trifluoromethoxy)-1H-indol-2-yl]methanone.
What is the SMILES notation for [(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-[5-(trifluoromethoxy)-1H-indol-2-yl]methanone?
The canonical SMILES for [(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-[5-(trifluoromethoxy)-1H-indol-2-yl]methanone is CCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2cc3cc(OC(F)(F)F)ccc3[nH]2)C1.
What is the InChIKey of [(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-[5-(trifluoromethoxy)-1H-indol-2-yl]methanone?
The InChIKey is OPDMNQXBFDZQTH-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-2-21-28-18-5-3-4-6-20(18)30(21)15-9-10-29(13-15)22(31)19-12-14-11-16(32-23(24,25)26)7-8-17(14)27-19/h3-8,11-12,15,27H,2,9-10,13H2,1H3/t15-/m1/s1.
What are the key properties of [(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-[5-(trifluoromethoxy)-1H-indol-2-yl]methanone?
[(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-[5-(trifluoromethoxy)-1H-indol-2-yl]methanone has a molecular weight of 442.44 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(2-ethylbenzimidazol-1-yl)pyrrolidin-1-yl]-[5-(trifluoromethoxy)-1H-indol-2-yl]methanone is sourced from PubChem (CID 24776356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).