[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone

C19H18BrN3O — CID 118879407

IUPAC[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone
SMILESCc1[nH]nc2ccc(C(=O)N3CCC[C@H]3c3ccc(Br)cc3)cc12
InChIInChI=1S/C19H18BrN3O/c1-12-16-11-14(6-9-17(16)22-21-12)19(24)23-10-2-3-18(23)13-4-7-15(20)8-5-13/h4-9,11,18H,2-3,10H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyFRZVFHFLYODQCE-SFHVURJKSA-N
MW384.28 g/mol
LogP4.61
Rot. Bonds2

About [(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone

[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone (PubChem CID 118879407) has the molecular formula C19H18BrN3O and a molecular weight of 384.28 g/mol. Its IUPAC name is [(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone
PubChem CID118879407
Molecular FormulaC19H18BrN3O
Molecular Weight384.28 g/mol
Exact Mass383.06
IUPAC Name[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone
SMILESCc1[nH]nc2ccc(C(=O)N3CCC[C@H]3c3ccc(Br)cc3)cc12
InChIInChI=1S/C19H18BrN3O/c1-12-16-11-14(6-9-17(16)22-21-12)19(24)23-10-2-3-18(23)13-4-7-15(20)8-5-13/h4-9,11,18H,2-3,10H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyFRZVFHFLYODQCE-SFHVURJKSA-N
XLogP4.61
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone
CID 130423731
[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone
CID 130423718
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[3-(2-methylprop-2-enyl)-2H-indazol-5-yl]methanone
CID 163859685
[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 118892627
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)methanone
CID 118879403
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 130423720
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 130423555
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-(4-propan-2-ylphenyl)pyrrolidin-1-yl]methanone
CID 118879521
[(2S)-2-[4-(aminomethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 130423677
2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone
CID 24658228
2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 102557213
[2-(4-chlorophenyl)azepan-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 130423609

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone?
The IUPAC name of [(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone (CID 118879407) is [(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone.
What is the SMILES notation for [(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone?
The canonical SMILES for [(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone is Cc1[nH]nc2ccc(C(=O)N3CCC[C@H]3c3ccc(Br)cc3)cc12.
What is the InChIKey of [(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone?
The InChIKey is FRZVFHFLYODQCE-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18BrN3O/c1-12-16-11-14(6-9-17(16)22-21-12)19(24)23-10-2-3-18(23)13-4-7-15(20)8-5-13/h4-9,11,18H,2-3,10H2,1H3,(H,21,22)/t18-/m0/s1.
What are the key properties of [(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone?
[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone has a molecular weight of 384.28 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone is sourced from PubChem (CID 118879407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).