(5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one

C23H19F2N3O2 — CID 148874507

IUPAC(5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)N=C([C@@H]1CCC(=O)N1c1ccc(F)c(F)c1)C2
InChIInChI=1S/C23H19F2N3O2/c1-12-23(13(2)30-27-12)15-4-3-14-9-20(26-19(14)10-15)21-7-8-22(29)28(21)16-5-6-17(24)18(25)11-16/h3-6,10-11,21H,7-9H2,1-2H3/t21-/m0/s1
InChIKeyPBVKWBMZKOWLMZ-NRFANRHFSA-N
MW407.42 g/mol
LogP5.06
Rot. Bonds3

About (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one

(5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one (PubChem CID 148874507) has the molecular formula C23H19F2N3O2 and a molecular weight of 407.42 g/mol. Its IUPAC name is (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one
PubChem CID148874507
Molecular FormulaC23H19F2N3O2
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name(5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)N=C([C@@H]1CCC(=O)N1c1ccc(F)c(F)c1)C2
InChIInChI=1S/C23H19F2N3O2/c1-12-23(13(2)30-27-12)15-4-3-14-9-20(26-19(14)10-15)21-7-8-22(29)28(21)16-5-6-17(24)18(25)11-16/h3-6,10-11,21H,7-9H2,1-2H3/t21-/m0/s1
InChIKeyPBVKWBMZKOWLMZ-NRFANRHFSA-N
XLogP5.06
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.42
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one;(2S)-1-(3,4-difluorophenyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 157306723
(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-oxopropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 142331181
3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid
CID 154948550
[4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate
CID 154948436
5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one
CID 154948428
(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one
CID 142331162
(6R)-6-[1-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
CID 171414140
(6S)-1-(3,4-difluorophenyl)-6-[1-[4-(dimethylamino)-3-fluorophenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one
CID 167061450
4-(3,4-difluorophenyl)-3,5-dimethyl-1,2-oxazole
CID 90732795
4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]benzamide
CID 167061937
1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one
CID 139035552
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-oxaspiro[3.5]nonan-7-yl)benzimidazol-2-yl]piperidin-2-one
CID 171414195

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one (CID 148874507) is (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)N=C([C@@H]1CCC(=O)N1c1ccc(F)c(F)c1)C2.
What is the InChIKey of (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one?
The InChIKey is PBVKWBMZKOWLMZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H19F2N3O2/c1-12-23(13(2)30-27-12)15-4-3-14-9-20(26-19(14)10-15)21-7-8-22(29)28(21)16-5-6-17(24)18(25)11-16/h3-6,10-11,21H,7-9H2,1-2H3/t21-/m0/s1.
What are the key properties of (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one?
(5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one has a molecular weight of 407.42 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 148874507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).