(E)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one

C25H21FN4O — CID 55730619

IUPAC(E)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C25H21FN4O/c26-20-7-8-22-23(16-27-24(22)14-20)19-10-12-29(13-11-19)25(31)9-6-18-15-28-30(17-18)21-4-2-1-3-5-21/h1-10,14-17,27H,11-13H2/b9-6+
InChIKeyCOQBUOWQAMXEGD-RMKNXTFCSA-N
MW412.47 g/mol
LogP4.82
Rot. Bonds4

About (E)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one

(E)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 55730619) has the molecular formula C25H21FN4O and a molecular weight of 412.47 g/mol. Its IUPAC name is (E)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
PubChem CID55730619
Molecular FormulaC25H21FN4O
Molecular Weight412.47 g/mol
Exact Mass412.17
IUPAC Name(E)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C25H21FN4O/c26-20-7-8-22-23(16-27-24(22)14-20)19-10-12-29(13-11-19)25(31)9-6-18-15-28-30(17-18)21-4-2-1-3-5-21/h1-10,14-17,27H,11-13H2/b9-6+
InChIKeyCOQBUOWQAMXEGD-RMKNXTFCSA-N
XLogP4.82
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(3-methylphenyl)ethanone
CID 113087040
1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-phenylbutan-1-one
CID 60516306
1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 75452399
(2-chlorophenyl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 113087028
1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfanylpropan-1-one
CID 56815883
(5S)-5-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidin-2-one
CID 95045762
2-(4-chlorophenyl)sulfanyl-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 55733477
4-(6-fluoro-1H-indol-3-yl)-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 113087048
N-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 55727952
(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 55730428
3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 55730680
6-fluoro-3-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 55848383

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one (CID 55730619) is (E)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1cnn(-c2ccccc2)c1)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1.
What is the InChIKey of (E)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is COQBUOWQAMXEGD-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H21FN4O/c26-20-7-8-22-23(16-27-24(22)14-20)19-10-12-29(13-11-19)25(31)9-6-18-15-28-30(17-18)21-4-2-1-3-5-21/h1-10,14-17,27H,11-13H2/b9-6+.
What are the key properties of (E)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 412.47 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 55730619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).