1-[2-[(3R)-1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one

C21H21ClF3N3O — CID 99790675

IUPAC1-[2-[(3R)-1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC[C@H]1CN(Cc2ccc(Cl)nc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C21H21ClF3N3O/c22-18-8-7-15(20(26-18)21(23,24)25)13-28-12-14(16-4-1-2-5-17(16)28)9-11-27-10-3-6-19(27)29/h1-2,4-5,7-8,14H,3,6,9-13H2/t14-/m0/s1
InChIKeyMCIOKFBCAPMRHZ-AWEZNQCLSA-N
MW423.87 g/mol
LogP4.87
Rot. Bonds5

About 1-[2-[(3R)-1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one

1-[2-[(3R)-1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one (PubChem CID 99790675) has the molecular formula C21H21ClF3N3O and a molecular weight of 423.87 g/mol. Its IUPAC name is 1-[2-[(3R)-1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(3R)-1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
PubChem CID99790675
Molecular FormulaC21H21ClF3N3O
Molecular Weight423.87 g/mol
Exact Mass423.13
IUPAC Name1-[2-[(3R)-1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC[C@H]1CN(Cc2ccc(Cl)nc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C21H21ClF3N3O/c22-18-8-7-15(20(26-18)21(23,24)25)13-28-12-14(16-4-1-2-5-17(16)28)9-11-27-10-3-6-19(27)29/h1-2,4-5,7-8,14H,3,6,9-13H2/t14-/m0/s1
InChIKeyMCIOKFBCAPMRHZ-AWEZNQCLSA-N
XLogP4.87
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[2-[1-[[4-(difluoromethyl)phenyl]methyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 126790858
1-[2-[(3S)-1-(1,2-oxazol-3-ylmethyl)-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 97083404
1-[2-[(3R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 129398296
1-[2-[(3S)-1-methylsulfonyl-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 96567308
1-[2-[(3S)-1-(cyclopropanecarbonyl)-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 96569870
1-[2-[1-(4-aminothieno[2,3-d]pyrimidin-2-yl)-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 154870328
N-(3,4-dimethylphenyl)-2-[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]acetamide
CID 126784115
6-[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]pyridazine-3-carbonitrile
CID 133419110
1-[2-[1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 133485840
N-(2,5-dimethylphenyl)-2-[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindol-1-yl]acetamide
CID 126793527
3-[2-(2-oxopyrrolidin-1-yl)ethyl]-N-prop-2-ynyl-2,3-dihydroindole-1-carboxamide
CID 71975520
1-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]pyrrolidin-2-one
CID 24700363

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(3R)-1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one (CID 99790675) is 1-[2-[(3R)-1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(3R)-1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(3R)-1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CC[C@H]1CN(Cc2ccc(Cl)nc2C(F)(F)F)c2ccccc21.
What is the InChIKey of 1-[2-[(3R)-1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one?
The InChIKey is MCIOKFBCAPMRHZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21ClF3N3O/c22-18-8-7-15(20(26-18)21(23,24)25)13-28-12-14(16-4-1-2-5-17(16)28)9-11-27-10-3-6-19(27)29/h1-2,4-5,7-8,14H,3,6,9-13H2/t14-/m0/s1.
What are the key properties of 1-[2-[(3R)-1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one?
1-[2-[(3R)-1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one has a molecular weight of 423.87 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 99790675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).