2-methyl-3-[[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)-1H-indole

C16H19F3N2O — CID 178091548

IUPAC2-methyl-3-[[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)-1H-indole
SMILES[2H]C([2H])([2H])N1CCC[C@@H]1Cc1c(C)[nH]c2cccc(OC(F)(F)F)c12
InChIInChI=1S/C16H19F3N2O/c1-10-12(9-11-5-4-8-21(11)2)15-13(20-10)6-3-7-14(15)22-16(17,18)19/h3,6-7,11,20H,4-5,8-9H2,1-2H3/t11-/m1/s1/i2D3
InChIKeyGQQOJFJPEQUJQY-BINOJTDESA-N
MW315.35 g/mol
LogP4.01
Rot. Bonds4

About 2-methyl-3-[[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)-1H-indole

2-methyl-3-[[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)-1H-indole (PubChem CID 178091548) has the molecular formula C16H19F3N2O and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-methyl-3-[[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)-1H-indole.

Molecular Properties

Compound Name2-methyl-3-[[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)-1H-indole
PubChem CID178091548
Molecular FormulaC16H19F3N2O
Molecular Weight315.35 g/mol
Exact Mass315.16
IUPAC Name2-methyl-3-[[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)-1H-indole
SMILES[2H]C([2H])([2H])N1CCC[C@@H]1Cc1c(C)[nH]c2cccc(OC(F)(F)F)c12
InChIInChI=1S/C16H19F3N2O/c1-10-12(9-11-5-4-8-21(11)2)15-13(20-10)6-3-7-14(15)22-16(17,18)19/h3,6-7,11,20H,4-5,8-9H2,1-2H3/t11-/m1/s1/i2D3
InChIKeyGQQOJFJPEQUJQY-BINOJTDESA-N
XLogP4.01
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)-1H-indole?
The IUPAC name of 2-methyl-3-[[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)-1H-indole (CID 178091548) is 2-methyl-3-[[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)-1H-indole.
What is the SMILES notation for 2-methyl-3-[[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)-1H-indole?
The canonical SMILES for 2-methyl-3-[[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)-1H-indole is [2H]C([2H])([2H])N1CCC[C@@H]1Cc1c(C)[nH]c2cccc(OC(F)(F)F)c12.
What is the InChIKey of 2-methyl-3-[[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)-1H-indole?
The InChIKey is GQQOJFJPEQUJQY-BINOJTDESA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-10-12(9-11-5-4-8-21(11)2)15-13(20-10)6-3-7-14(15)22-16(17,18)19/h3,6-7,11,20H,4-5,8-9H2,1-2H3/t11-/m1/s1/i2D3.
What are the key properties of 2-methyl-3-[[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)-1H-indole?
2-methyl-3-[[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)-1H-indole has a molecular weight of 315.35 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)-1H-indole is sourced from PubChem (CID 178091548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).