(4-ethoxy-2,3-dihydroindol-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid

C17H21F3N2O4 — CID 175698332

IUPAC(4-ethoxy-2,3-dihydroindol-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCCOc1cccc2c1CCN2C(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N2O2.C2HF3O2/c1-2-19-14-7-3-6-13-11(14)8-10-17(13)15(18)12-5-4-9-16-12;3-2(4,5)1(6)7/h3,6-7,12,16H,2,4-5,8-10H2,1H3;(H,6,7)/t12-;/m0./s1
InChIKeyHLUAAYVQALLVTM-YDALLXLXSA-N
MW374.36 g/mol
LogP2.36
Rot. Bonds3

About (4-ethoxy-2,3-dihydroindol-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid

(4-ethoxy-2,3-dihydroindol-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 175698332) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is (4-ethoxy-2,3-dihydroindol-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-ethoxy-2,3-dihydroindol-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID175698332
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Name(4-ethoxy-2,3-dihydroindol-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCCOc1cccc2c1CCN2C(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N2O2.C2HF3O2/c1-2-19-14-7-3-6-13-11(14)8-10-17(13)15(18)12-5-4-9-16-12;3-2(4,5)1(6)7/h3,6-7,12,16H,2,4-5,8-10H2,1H3;(H,6,7)/t12-;/m0./s1
InChIKeyHLUAAYVQALLVTM-YDALLXLXSA-N
XLogP2.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-phenyl-2,3-dihydroindol-1-yl)-pyrrolidin-2-ylmethanone
CID 174895867
[4-(2-ethoxyphenyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119827324
1-[(2S)-piperidine-2-carbonyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 104913606
1-[(2S)-pyrrolidine-2-carbonyl]-2,3-dihydroindole-5-carboxylic acid
CID 61157412
(6-fluoro-2,3-dihydroindol-1-yl)-pyrrolidin-2-ylmethanone
CID 113235710
1-(pyrrolidine-2-carbonyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 61157415
2-(4-ethoxy-2,3-dihydroindol-1-yl)acetic acid
CID 121202435
phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 21080202
(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67774462
N-(2-ethoxyphenyl)pyrrolidine-2-carboxamide
CID 18071495
1-[(2S)-pyrrolidin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 46863476
(2-ethoxy-5-fluorophenyl)-pyrrolidin-2-ylmethanone
CID 82551437

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-2,3-dihydroindol-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-ethoxy-2,3-dihydroindol-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 175698332) is (4-ethoxy-2,3-dihydroindol-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-ethoxy-2,3-dihydroindol-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-ethoxy-2,3-dihydroindol-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid is CCOc1cccc2c1CCN2C(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-ethoxy-2,3-dihydroindol-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is HLUAAYVQALLVTM-YDALLXLXSA-N. The full InChI is InChI=1S/C15H20N2O2.C2HF3O2/c1-2-19-14-7-3-6-13-11(14)8-10-17(13)15(18)12-5-4-9-16-12;3-2(4,5)1(6)7/h3,6-7,12,16H,2,4-5,8-10H2,1H3;(H,6,7)/t12-;/m0./s1.
What are the key properties of (4-ethoxy-2,3-dihydroindol-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid?
(4-ethoxy-2,3-dihydroindol-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 374.36 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-2,3-dihydroindol-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175698332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).