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

C22H30FN3O — CID 97147209

IUPAC(5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCC[C@@H](CN3CCCCC3)C2)n(C)c2ccc(F)cc12
InChIInChI=1S/C22H30FN3O/c1-16-19-13-18(23)8-9-20(19)24(2)21(16)22(27)26-12-6-7-17(15-26)14-25-10-4-3-5-11-25/h8-9,13,17H,3-7,10-12,14-15H2,1-2H3/t17-/m0/s1
InChIKeyASXCUNAXIZIILA-KRWDZBQOSA-N
MW371.50 g/mol
LogP3.96
Rot. Bonds3

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

(5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 97147209) has the molecular formula C22H30FN3O and a molecular weight of 371.50 g/mol. Its IUPAC name is (5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID97147209
Molecular FormulaC22H30FN3O
Molecular Weight371.50 g/mol
Exact Mass371.24
IUPAC Name(5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCC[C@@H](CN3CCCCC3)C2)n(C)c2ccc(F)cc12
InChIInChI=1S/C22H30FN3O/c1-16-19-13-18(23)8-9-20(19)24(2)21(16)22(27)26-12-6-7-17(15-26)14-25-10-4-3-5-11-25/h8-9,13,17H,3-7,10-12,14-15H2,1-2H3/t17-/m0/s1
InChIKeyASXCUNAXIZIILA-KRWDZBQOSA-N
XLogP3.96
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.96
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

(4-cyclopentyl-1,4-diazepan-1-yl)-(5-fluoro-1,3-dimethylindol-2-yl)methanone
CID 70719048
(4-fluoro-2-methylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 112706029
(2-methyl-1-benzofuran-7-yl)-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 70720889
(2-chloro-4-fluorophenyl)-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone
CID 126805764
[3-(aminomethyl)piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone;hydrochloride
CID 119465078
cyclohexyl-(8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methanone
CID 71205730
[5-(difluoromethyl)-1-methylpyrazol-3-yl]-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 136586354
[3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63765748
[3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(5-fluoro-1,3-dimethylindol-2-yl)methanone
CID 156606632
(3-ethylpiperidin-1-yl)-(4-fluorophenyl)methanone
CID 23552313
[(3R)-3-aminopiperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 102978340
N-(3-fluoro-5-methylphenyl)-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 75442945

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone (CID 97147209) is (5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone is Cc1c(C(=O)N2CCC[C@@H](CN3CCCCC3)C2)n(C)c2ccc(F)cc12.
What is the InChIKey of (5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is ASXCUNAXIZIILA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30FN3O/c1-16-19-13-18(23)8-9-20(19)24(2)21(16)22(27)26-12-6-7-17(15-26)14-25-10-4-3-5-11-25/h8-9,13,17H,3-7,10-12,14-15H2,1-2H3/t17-/m0/s1.
What are the key properties of (5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone?
(5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 371.50 g/mol, XLogP of 3.96, 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-(piperidin-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 97147209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).