(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

C20H17BrN2O2 — CID 84558654

IUPAC(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
SMILESO=C(/C=C/c1ccco1)N1CC=C(c2c[nH]c3ccc(Br)cc23)CC1
InChIInChI=1S/C20H17BrN2O2/c21-15-3-5-19-17(12-15)18(13-22-19)14-7-9-23(10-8-14)20(24)6-4-16-2-1-11-25-16/h1-7,11-13,22H,8-10H2/b6-4+
InChIKeyUESKHRNXNUOHQF-GQCTYLIASA-N
MW397.27 g/mol
LogP4.85
Rot. Bonds3

About (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

(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 (PubChem CID 84558654) has the molecular formula C20H17BrN2O2 and a molecular weight of 397.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID84558654
Molecular FormulaC20H17BrN2O2
Molecular Weight397.27 g/mol
Exact Mass396.05
IUPAC Name(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
SMILESO=C(/C=C/c1ccco1)N1CC=C(c2c[nH]c3ccc(Br)cc23)CC1
InChIInChI=1S/C20H17BrN2O2/c21-15-3-5-19-17(12-15)18(13-22-19)14-7-9-23(10-8-14)20(24)6-4-16-2-1-11-25-16/h1-7,11-13,22H,8-10H2/b6-4+
InChIKeyUESKHRNXNUOHQF-GQCTYLIASA-N
XLogP4.85
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one
CID 84560865
1-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenoxyethanone
CID 84559821
(3-bromophenyl)-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 84558955
5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;ethane
CID 143668199
(E)-1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
CID 84558761
4-(5-amino-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 66958274
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
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
tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 12072032
(5-bromofuran-2-yl)-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 84559004
[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(3-methylphenyl)methanone
CID 113086866

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(/C=C/c1ccco1)N1CC=C(c2c[nH]c3ccc(Br)cc23)CC1.
What is the InChIKey of (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?
The InChIKey is UESKHRNXNUOHQF-GQCTYLIASA-N. The full InChI is InChI=1S/C20H17BrN2O2/c21-15-3-5-19-17(12-15)18(13-22-19)14-7-9-23(10-8-14)20(24)6-4-16-2-1-11-25-16/h1-7,11-13,22H,8-10H2/b6-4+.
What are the key properties of (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?
(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 has a molecular weight of 397.27 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 84558654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).