4-butan-2-ylpiperidine;3-(3,4-dimethylphenyl)-6-fluoro-1H-indole;3-methylpentan-2-one

C31H45FN2O — CID 144924027

IUPAC4-butan-2-ylpiperidine;3-(3,4-dimethylphenyl)-6-fluoro-1H-indole;3-methylpentan-2-one
SMILESCCC(C)C(C)=O.CCC(C)C1CCNCC1.Cc1ccc(-c2c[nH]c3cc(F)ccc23)cc1C
InChIInChI=1S/C16H14FN.C9H19N.C6H12O/c1-10-3-4-12(7-11(10)2)15-9-18-16-8-13(17)5-6-14(15)16;1-3-8(2)9-4-6-10-7-5-9;1-4-5(2)6(3)7/h3-9,18H,1-2H3;8-10H,3-7H2,1-2H3;5H,4H2,1-3H3
InChIKeyPJTCXRVTKBSVMB-UHFFFAOYSA-N
MW480.71 g/mol
LogP8.24
Rot. Bonds5

About 4-butan-2-ylpiperidine;3-(3,4-dimethylphenyl)-6-fluoro-1H-indole;3-methylpentan-2-one

4-butan-2-ylpiperidine;3-(3,4-dimethylphenyl)-6-fluoro-1H-indole;3-methylpentan-2-one (PubChem CID 144924027) has the molecular formula C31H45FN2O and a molecular weight of 480.71 g/mol. Its IUPAC name is 4-butan-2-ylpiperidine;3-(3,4-dimethylphenyl)-6-fluoro-1H-indole;3-methylpentan-2-one.

Molecular Properties

Compound Name4-butan-2-ylpiperidine;3-(3,4-dimethylphenyl)-6-fluoro-1H-indole;3-methylpentan-2-one
PubChem CID144924027
Molecular FormulaC31H45FN2O
Molecular Weight480.71 g/mol
Exact Mass480.35
IUPAC Name4-butan-2-ylpiperidine;3-(3,4-dimethylphenyl)-6-fluoro-1H-indole;3-methylpentan-2-one
SMILESCCC(C)C(C)=O.CCC(C)C1CCNCC1.Cc1ccc(-c2c[nH]c3cc(F)ccc23)cc1C
InChIInChI=1S/C16H14FN.C9H19N.C6H12O/c1-10-3-4-12(7-11(10)2)15-9-18-16-8-13(17)5-6-14(15)16;1-3-8(2)9-4-6-10-7-5-9;1-4-5(2)6(3)7/h3-9,18H,1-2H3;8-10H,3-7H2,1-2H3;5H,4H2,1-3H3
InChIKeyPJTCXRVTKBSVMB-UHFFFAOYSA-N
XLogP8.24
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.71
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-butan-2-ylpiperidine;3-(3,4-dimethylphenyl)-6-fluoro-1H-indole;3-methylpentan-2-one with MolForge

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Related Compounds

N-[4-(6-fluoro-1H-indol-3-yl)-2-methylphenyl]-2-methylbutanethioamide
CID 144924060
6-fluoro-3-(6-piperidin-4-yloxy-3-pyridinyl)-1H-indole
CID 118292975
1-[5-(6-fluoro-1H-indol-3-yl)-2-methylphenyl]-N-methylmethanimine
CID 144924000
2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfinylphenyl]ethanol
CID 126584312
[1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-yl]methanol
CID 126583937
8-(6-fluoro-1H-indol-3-yl)-3-methyl-4-piperidin-4-yl-4,5-dihydro-3H-1-benzoxepin-2-one
CID 123893031
5-(6-fluoro-1H-indol-3-yl)-1-(piperidin-4-ylmethyl)indazole
CID 118382679
4-(6-fluoro-1H-indol-3-yl)-N-(3-hydroxy-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 126584259
(6-fluoro-1H-indol-3-yl)-pyrrolidin-3-ylmethanone
CID 84695539
2-(6-fluoro-1H-indol-3-yl)-N-piperidin-4-ylacetamide
CID 138004293
1-[4-[4-(6-fluoro-1H-indol-3-yl)-3-methylpyrazol-1-yl]piperidin-1-yl]ethanone
CID 118060130
5-(6-fluoro-1H-indol-3-yl)-3-propan-2-yl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
CID 122529278

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylpiperidine;3-(3,4-dimethylphenyl)-6-fluoro-1H-indole;3-methylpentan-2-one?
The IUPAC name of 4-butan-2-ylpiperidine;3-(3,4-dimethylphenyl)-6-fluoro-1H-indole;3-methylpentan-2-one (CID 144924027) is 4-butan-2-ylpiperidine;3-(3,4-dimethylphenyl)-6-fluoro-1H-indole;3-methylpentan-2-one.
What is the SMILES notation for 4-butan-2-ylpiperidine;3-(3,4-dimethylphenyl)-6-fluoro-1H-indole;3-methylpentan-2-one?
The canonical SMILES for 4-butan-2-ylpiperidine;3-(3,4-dimethylphenyl)-6-fluoro-1H-indole;3-methylpentan-2-one is CCC(C)C(C)=O.CCC(C)C1CCNCC1.Cc1ccc(-c2c[nH]c3cc(F)ccc23)cc1C.
What is the InChIKey of 4-butan-2-ylpiperidine;3-(3,4-dimethylphenyl)-6-fluoro-1H-indole;3-methylpentan-2-one?
The InChIKey is PJTCXRVTKBSVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN.C9H19N.C6H12O/c1-10-3-4-12(7-11(10)2)15-9-18-16-8-13(17)5-6-14(15)16;1-3-8(2)9-4-6-10-7-5-9;1-4-5(2)6(3)7/h3-9,18H,1-2H3;8-10H,3-7H2,1-2H3;5H,4H2,1-3H3.
What are the key properties of 4-butan-2-ylpiperidine;3-(3,4-dimethylphenyl)-6-fluoro-1H-indole;3-methylpentan-2-one?
4-butan-2-ylpiperidine;3-(3,4-dimethylphenyl)-6-fluoro-1H-indole;3-methylpentan-2-one has a molecular weight of 480.71 g/mol, XLogP of 8.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylpiperidine;3-(3,4-dimethylphenyl)-6-fluoro-1H-indole;3-methylpentan-2-one is sourced from PubChem (CID 144924027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).