(3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide

C21H19F2N3O3 — CID 95098431

IUPAC(3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(=O)N1CCc2cc(N3C[C@H](C(=O)Nc4ccc(F)c(F)c4)CC3=O)ccc21
InChIInChI=1S/C21H19F2N3O3/c1-12(27)25-7-6-13-8-16(3-5-19(13)25)26-11-14(9-20(26)28)21(29)24-15-2-4-17(22)18(23)10-15/h2-5,8,10,14H,6-7,9,11H2,1H3,(H,24,29)/t14-/m1/s1
InChIKeyDCKHSTQAPXCELL-CQSZACIVSA-N
MW399.40 g/mol
LogP2.87
Rot. Bonds3

About (3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide

(3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 95098431) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is (3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID95098431
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name(3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(=O)N1CCc2cc(N3C[C@H](C(=O)Nc4ccc(F)c(F)c4)CC3=O)ccc21
InChIInChI=1S/C21H19F2N3O3/c1-12(27)25-7-6-13-8-16(3-5-19(13)25)26-11-14(9-20(26)28)21(29)24-15-2-4-17(22)18(23)10-15/h2-5,8,10,14H,6-7,9,11H2,1H3,(H,24,29)/t14-/m1/s1
InChIKeyDCKHSTQAPXCELL-CQSZACIVSA-N
XLogP2.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 53155670
(3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 95098497
methyl 4-[[1-(1-acetyl-2,3-dihydroindol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 53155711
(3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(4-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 95098335
1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-N-(3-fluoro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 53155837
1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(5-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 53155696
1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 53155643
1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 53155707
1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 53155646
(3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 95098377
(3S)-1-(3-acetamidophenyl)-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 92727107
1-(1-acetyl-2,3-dihydroindol-5-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 53155687

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 95098431) is (3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide is CC(=O)N1CCc2cc(N3C[C@H](C(=O)Nc4ccc(F)c(F)c4)CC3=O)ccc21.
What is the InChIKey of (3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DCKHSTQAPXCELL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-12(27)25-7-6-13-8-16(3-5-19(13)25)26-11-14(9-20(26)28)21(29)24-15-2-4-17(22)18(23)10-15/h2-5,8,10,14H,6-7,9,11H2,1H3,(H,24,29)/t14-/m1/s1.
What are the key properties of (3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 399.40 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-N-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 95098431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).