(5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-phenoxypyrrolidin-1-yl]methanone

C21H21FN2O2 — CID 126450498

IUPAC(5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-phenoxypyrrolidin-1-yl]methanone
SMILESCc1c(C(=O)N2CC[C@H](Oc3ccccc3)C2)n(C)c2ccc(F)cc12
InChIInChI=1S/C21H21FN2O2/c1-14-18-12-15(22)8-9-19(18)23(2)20(14)21(25)24-11-10-17(13-24)26-16-6-4-3-5-7-16/h3-9,12,17H,10-11,13H2,1-2H3/t17-/m0/s1
InChIKeyAXJXZZXGJCLNRQ-KRWDZBQOSA-N
MW352.41 g/mol
LogP3.92
Rot. Bonds3

About (5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-phenoxypyrrolidin-1-yl]methanone

(5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-phenoxypyrrolidin-1-yl]methanone (PubChem CID 126450498) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is (5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-phenoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-phenoxypyrrolidin-1-yl]methanone
PubChem CID126450498
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name(5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-phenoxypyrrolidin-1-yl]methanone
SMILESCc1c(C(=O)N2CC[C@H](Oc3ccccc3)C2)n(C)c2ccc(F)cc12
InChIInChI=1S/C21H21FN2O2/c1-14-18-12-15(22)8-9-19(18)23(2)20(14)21(25)24-11-10-17(13-24)26-16-6-4-3-5-7-16/h3-9,12,17H,10-11,13H2,1-2H3/t17-/m0/s1
InChIKeyAXJXZZXGJCLNRQ-KRWDZBQOSA-N
XLogP3.92
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 97147209
[3-(3-fluorophenoxy)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 110196219
(4-cyclopentyl-1,4-diazepan-1-yl)-(5-fluoro-1,3-dimethylindol-2-yl)methanone
CID 70719048
(3-fluorophenyl)-(3-phenoxypiperidin-1-yl)methanone
CID 110605378
(5-methoxy-3-methyl-1H-indol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone
CID 119062680
methyl 3-phenoxypyrrolidine-1-carboxylate
CID 58171478
(5-methyl-1-benzofuran-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone
CID 119061394
7-fluoro-3-(3-phenoxypiperidine-1-carbonyl)-1H-quinolin-2-one
CID 110614922
(2-hydroxy-3,4-dimethylphenyl)-(4-phenoxypiperidin-1-yl)methanone
CID 86833851
4-fluoro-1-(3-phenoxypyrrolidin-1-yl)pent-4-en-1-one
CID 156714630
[3-(4-fluorophenoxy)pyrrolidin-1-yl]-(3-methylimidazo[4,5-b]pyridin-6-yl)methanone
CID 75503928
(3S)-4-(5-fluoro-1,3-dimethylindole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
CID 99948880

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-phenoxypyrrolidin-1-yl]methanone?
The IUPAC name of (5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-phenoxypyrrolidin-1-yl]methanone (CID 126450498) is (5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-phenoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-phenoxypyrrolidin-1-yl]methanone?
The canonical SMILES for (5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-phenoxypyrrolidin-1-yl]methanone is Cc1c(C(=O)N2CC[C@H](Oc3ccccc3)C2)n(C)c2ccc(F)cc12.
What is the InChIKey of (5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-phenoxypyrrolidin-1-yl]methanone?
The InChIKey is AXJXZZXGJCLNRQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-14-18-12-15(22)8-9-19(18)23(2)20(14)21(25)24-11-10-17(13-24)26-16-6-4-3-5-7-16/h3-9,12,17H,10-11,13H2,1-2H3/t17-/m0/s1.
What are the key properties of (5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-phenoxypyrrolidin-1-yl]methanone?
(5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-phenoxypyrrolidin-1-yl]methanone has a molecular weight of 352.41 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-phenoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 126450498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).