1-(4-bromophenyl)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butane-1,4-dione

C23H21BrN2O2 — CID 46699859

IUPAC1-(4-bromophenyl)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1)c1ccc(Br)cc1
InChIInChI=1S/C23H21BrN2O2/c24-18-7-5-17(6-8-18)22(27)9-10-23(28)26-13-11-16(12-14-26)20-15-25-21-4-2-1-3-19(20)21/h1-8,11,15,25H,9-10,12-14H2
InChIKeyULNJUVKPHGLZMR-UHFFFAOYSA-N
MW437.34 g/mol
LogP5.21
Rot. Bonds5

About 1-(4-bromophenyl)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butane-1,4-dione

1-(4-bromophenyl)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butane-1,4-dione (PubChem CID 46699859) has the molecular formula C23H21BrN2O2 and a molecular weight of 437.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butane-1,4-dione
PubChem CID46699859
Molecular FormulaC23H21BrN2O2
Molecular Weight437.34 g/mol
Exact Mass436.08
IUPAC Name1-(4-bromophenyl)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1)c1ccc(Br)cc1
InChIInChI=1S/C23H21BrN2O2/c24-18-7-5-17(6-8-18)22(27)9-10-23(28)26-13-11-16(12-14-26)20-15-25-21-4-2-1-3-19(20)21/h1-8,11,15,25H,9-10,12-14H2
InChIKeyULNJUVKPHGLZMR-UHFFFAOYSA-N
XLogP5.21
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.34
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-methylphenyl)ethanone
CID 113086670
N-cyclopentyl-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide
CID 20916507
N-cycloheptyl-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide
CID 20916506
4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide
CID 46277470
4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]-4-oxobutanamide
CID 20916520
4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide
CID 20916512
1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenoxyethanone
CID 84559821
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 167898000
N-[(3,4-dimethoxyphenyl)methyl]-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide
CID 46277472
(1-hydroxycyclopentyl)-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 110931231
3-(1H-indol-3-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 2524334
N-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 55678155

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-bromophenyl)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butane-1,4-dione (CID 46699859) is 1-(4-bromophenyl)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-bromophenyl)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-bromophenyl)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butane-1,4-dione?
The InChIKey is ULNJUVKPHGLZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O2/c24-18-7-5-17(6-8-18)22(27)9-10-23(28)26-13-11-16(12-14-26)20-15-25-21-4-2-1-3-19(20)21/h1-8,11,15,25H,9-10,12-14H2.
What are the key properties of 1-(4-bromophenyl)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butane-1,4-dione?
1-(4-bromophenyl)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butane-1,4-dione has a molecular weight of 437.34 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butane-1,4-dione is sourced from PubChem (CID 46699859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).