[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C21H19F3N2O — CID 113086455

IUPAC[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCC1Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H19F3N2O/c22-21(23,24)16-9-7-14(8-10-16)20(27)26-11-3-4-17(26)12-15-13-25-19-6-2-1-5-18(15)19/h1-2,5-10,13,17,25H,3-4,11-12H2
InChIKeyMHUYKFLUZQWTBR-UHFFFAOYSA-N
MW372.39 g/mol
LogP5.03
Rot. Bonds3

About [2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 113086455) has the molecular formula C21H19F3N2O and a molecular weight of 372.39 g/mol. Its IUPAC name is [2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID113086455
Molecular FormulaC21H19F3N2O
Molecular Weight372.39 g/mol
Exact Mass372.14
IUPAC Name[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCC1Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H19F3N2O/c22-21(23,24)16-9-7-14(8-10-16)20(27)26-11-3-4-17(26)12-15-13-25-19-6-2-1-5-18(15)19/h1-2,5-10,13,17,25H,3-4,11-12H2
InChIKeyMHUYKFLUZQWTBR-UHFFFAOYSA-N
XLogP5.03
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.39
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 113086455) is [2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCCC1Cc1c[nH]c2ccccc12.
What is the InChIKey of [2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is MHUYKFLUZQWTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O/c22-21(23,24)16-9-7-14(8-10-16)20(27)26-11-3-4-17(26)12-15-13-25-19-6-2-1-5-18(15)19/h1-2,5-10,13,17,25H,3-4,11-12H2.
What are the key properties of [2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 372.39 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 113086455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).