1-[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]-2H-indazol-3-one

C22H21N3O3 — CID 135290019

IUPAC1-[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]-2H-indazol-3-one
SMILESCOc1cc(/C=C/C(=O)n2[nH]c(=O)c3ccccc32)ccc1C1=CCNCC1
InChIInChI=1S/C22H21N3O3/c1-28-20-14-15(6-8-17(20)16-10-12-23-13-11-16)7-9-21(26)25-19-5-3-2-4-18(19)22(27)24-25/h2-10,14,23H,11-13H2,1H3,(H,24,27)/b9-7+
InChIKeyMEPDSKMLKWSILZ-VQHVLOKHSA-N
MW375.43 g/mol
LogP3.07
Rot. Bonds4

About 1-[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]-2H-indazol-3-one

1-[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]-2H-indazol-3-one (PubChem CID 135290019) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]-2H-indazol-3-one.

Molecular Properties

Compound Name1-[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]-2H-indazol-3-one
PubChem CID135290019
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name1-[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]-2H-indazol-3-one
SMILESCOc1cc(/C=C/C(=O)n2[nH]c(=O)c3ccccc32)ccc1C1=CCNCC1
InChIInChI=1S/C22H21N3O3/c1-28-20-14-15(6-8-17(20)16-10-12-23-13-11-16)7-9-21(26)25-19-5-3-2-4-18(19)22(27)24-25/h2-10,14,23H,11-13H2,1H3,(H,24,27)/b9-7+
InChIKeyMEPDSKMLKWSILZ-VQHVLOKHSA-N
XLogP3.07
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 135290049
2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2-benzothiazol-3-one
CID 66664459
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one
CID 765144
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-imidazolidin-1-ylprop-2-en-1-one
CID 141304579
(E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 138507943
(E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 56657919
1-(2-methoxyphenyl)sulfonyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridine
CID 25191238
(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one
CID 89057721
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one
CID 58442655

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]-2H-indazol-3-one?
The IUPAC name of 1-[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]-2H-indazol-3-one (CID 135290019) is 1-[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]-2H-indazol-3-one.
What is the SMILES notation for 1-[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]-2H-indazol-3-one?
The canonical SMILES for 1-[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]-2H-indazol-3-one is COc1cc(/C=C/C(=O)n2[nH]c(=O)c3ccccc32)ccc1C1=CCNCC1.
What is the InChIKey of 1-[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]-2H-indazol-3-one?
The InChIKey is MEPDSKMLKWSILZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-28-20-14-15(6-8-17(20)16-10-12-23-13-11-16)7-9-21(26)25-19-5-3-2-4-18(19)22(27)24-25/h2-10,14,23H,11-13H2,1H3,(H,24,27)/b9-7+.
What are the key properties of 1-[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]-2H-indazol-3-one?
1-[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]-2H-indazol-3-one has a molecular weight of 375.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]-2H-indazol-3-one is sourced from PubChem (CID 135290019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).