1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one

C18H21BrN2O — CID 84560865

IUPAC1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC=C(c2c[nH]c3ccc(Br)cc23)CC1
InChIInChI=1S/C18H21BrN2O/c1-18(2,3)17(22)21-8-6-12(7-9-21)15-11-20-16-5-4-13(19)10-14(15)16/h4-6,10-11,20H,7-9H2,1-3H3
InChIKeyOEOOKBQFFWXPJY-UHFFFAOYSA-N
MW361.28 g/mol
LogP4.59
Rot. Bonds1

About 1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one

1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 84560865) has the molecular formula C18H21BrN2O and a molecular weight of 361.28 g/mol. Its IUPAC name is 1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID84560865
Molecular FormulaC18H21BrN2O
Molecular Weight361.28 g/mol
Exact Mass360.08
IUPAC Name1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC=C(c2c[nH]c3ccc(Br)cc23)CC1
InChIInChI=1S/C18H21BrN2O/c1-18(2,3)17(22)21-8-6-12(7-9-21)15-11-20-16-5-4-13(19)10-14(15)16/h4-6,10-11,20H,7-9H2,1-3H3
InChIKeyOEOOKBQFFWXPJY-UHFFFAOYSA-N
XLogP4.59
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;ethane
CID 143668199
(E)-1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 84558654
1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenoxyethanone
CID 84559821
5-bromo-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 126455284
5-bromo-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 84569970
tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 12072032
(3-bromophenyl)-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 84558955
4-(5-amino-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 66958274
2-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-chloro-2-methyl-4H-1,4-benzoxazin-3-one
CID 75796345
(5-bromofuran-2-yl)-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 84559004
cyclopropyl-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 39545624
1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(4-methylphenyl)ethanone
CID 113086953

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one (CID 84560865) is 1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CC=C(c2c[nH]c3ccc(Br)cc23)CC1.
What is the InChIKey of 1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is OEOOKBQFFWXPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O/c1-18(2,3)17(22)21-8-6-12(7-9-21)15-11-20-16-5-4-13(19)10-14(15)16/h4-6,10-11,20H,7-9H2,1-3H3.
What are the key properties of 1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 361.28 g/mol, XLogP of 4.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 84560865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).