(3S,4S)-1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H19F3N2O3 — CID 120954024

IUPAC(3S,4S)-1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N1CCc2ccccc21)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C17H19F3N2O3/c1-10(15(23)22-7-6-11-4-2-3-5-14(11)22)21-8-12(16(24)25)13(9-21)17(18,19)20/h2-5,10,12-13H,6-9H2,1H3,(H,24,25)/t10?,12-,13-/m1/s1
InChIKeyRGURTEADNOGOQE-SKVSWLLESA-N
MW356.34 g/mol
LogP2.16
Rot. Bonds3

About (3S,4S)-1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120954024) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is (3S,4S)-1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120954024
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name(3S,4S)-1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N1CCc2ccccc21)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C17H19F3N2O3/c1-10(15(23)22-7-6-11-4-2-3-5-14(11)22)21-8-12(16(24)25)13(9-21)17(18,19)20/h2-5,10,12-13H,6-9H2,1H3,(H,24,25)/t10?,12-,13-/m1/s1
InChIKeyRGURTEADNOGOQE-SKVSWLLESA-N
XLogP2.16
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120959
1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906465
1-(2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 42911822
1-(2,3-dihydroindol-1-yl)-2-(4-phenylpiperazin-1-yl)propan-1-one
CID 4818334
2-(azepan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 134062617
(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 8725314
(2R)-1-(2,3-dihydroindol-1-yl)-2-phenylpropan-1-one
CID 134943813
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;hydrochloride
CID 120761030
(2S)-1-(2,3-dihydroindol-1-yl)-2-(4-ethylpiperazin-1-yl)propan-1-one
CID 1439229
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-hydroxypiperidin-1-yl)propan-1-one
CID 78786405
(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-pyrazol-1-ylazetidin-1-yl)propan-1-one
CID 95327955
N-[1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]benzamide
CID 18131575

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120954024) is (3S,4S)-1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C(=O)N1CCc2ccccc21)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RGURTEADNOGOQE-SKVSWLLESA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-10(15(23)22-7-6-11-4-2-3-5-14(11)22)21-8-12(16(24)25)13(9-21)17(18,19)20/h2-5,10,12-13H,6-9H2,1H3,(H,24,25)/t10?,12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 356.34 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120954024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).