1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one

C17H19F3N2O2 — CID 97017421

IUPAC1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
SMILESO=C(CCCc1c[nH]c2ccccc12)N1CC[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C17H19F3N2O2/c18-17(19,20)16(24)8-9-22(11-16)15(23)7-3-4-12-10-21-14-6-2-1-5-13(12)14/h1-2,5-6,10,21,24H,3-4,7-9,11H2/t16-/m1/s1
InChIKeySTQKEYXREZSRFS-MRXNPFEDSA-N
MW340.34 g/mol
LogP3.02
Rot. Bonds4

About 1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one

1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one (PubChem CID 97017421) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.34 g/mol. Its IUPAC name is 1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
PubChem CID97017421
Molecular FormulaC17H19F3N2O2
Molecular Weight340.34 g/mol
Exact Mass340.14
IUPAC Name1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
SMILESO=C(CCCc1c[nH]c2ccccc12)N1CC[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C17H19F3N2O2/c18-17(19,20)16(24)8-9-22(11-16)15(23)7-3-4-12-10-21-14-6-2-1-5-13(12)14/h1-2,5-6,10,21,24H,3-4,7-9,11H2/t16-/m1/s1
InChIKeySTQKEYXREZSRFS-MRXNPFEDSA-N
XLogP3.02
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256041
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
4-(1H-indol-3-yl)-1-morpholin-4-ylbutan-1-one
CID 645040
1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 163318056
9-[4-(1H-indol-3-yl)butanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56757453
1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 94075010
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 167897458
1-(4-anilinopiperidin-1-yl)-4-(1H-indol-3-yl)butan-1-one
CID 47051691
4-(1H-indol-3-yl)-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 103536932
1-[4-(furan-3-carbonyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 32530640
4-(1H-indol-3-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-1-one
CID 17467441
1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-3-(1H-indol-3-yl)propan-1-one
CID 110156926

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The IUPAC name of 1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one (CID 97017421) is 1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The canonical SMILES for 1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one is O=C(CCCc1c[nH]c2ccccc12)N1CC[C@](O)(C(F)(F)F)C1.
What is the InChIKey of 1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The InChIKey is STQKEYXREZSRFS-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c18-17(19,20)16(24)8-9-22(11-16)15(23)7-3-4-12-10-21-14-6-2-1-5-13(12)14/h1-2,5-6,10,21,24H,3-4,7-9,11H2/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one has a molecular weight of 340.34 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 97017421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).