4-(1H-indol-3-yl)-5-(4-prop-2-enyl-1-benzofuran-3-yl)-1,2-dihydropyrazol-3-one

C22H17N3O2 — CID 59140673

IUPAC4-(1H-indol-3-yl)-5-(4-prop-2-enyl-1-benzofuran-3-yl)-1,2-dihydropyrazol-3-one
SMILESC=CCc1cccc2occ(-c3[nH][nH]c(=O)c3-c3c[nH]c4ccccc34)c12
InChIInChI=1S/C22H17N3O2/c1-2-6-13-7-5-10-18-19(13)16(12-27-18)21-20(22(26)25-24-21)15-11-23-17-9-4-3-8-14(15)17/h2-5,7-12,23H,1,6H2,(H2,24,25,26)
InChIKeyNBMAJOQIMXBKPE-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.99
Rot. Bonds4

About 4-(1H-indol-3-yl)-5-(4-prop-2-enyl-1-benzofuran-3-yl)-1,2-dihydropyrazol-3-one

4-(1H-indol-3-yl)-5-(4-prop-2-enyl-1-benzofuran-3-yl)-1,2-dihydropyrazol-3-one (PubChem CID 59140673) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)-5-(4-prop-2-enyl-1-benzofuran-3-yl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(1H-indol-3-yl)-5-(4-prop-2-enyl-1-benzofuran-3-yl)-1,2-dihydropyrazol-3-one
PubChem CID59140673
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name4-(1H-indol-3-yl)-5-(4-prop-2-enyl-1-benzofuran-3-yl)-1,2-dihydropyrazol-3-one
SMILESC=CCc1cccc2occ(-c3[nH][nH]c(=O)c3-c3c[nH]c4ccccc34)c12
InChIInChI=1S/C22H17N3O2/c1-2-6-13-7-5-10-18-19(13)16(12-27-18)21-20(22(26)25-24-21)15-11-23-17-9-4-3-8-14(15)17/h2-5,7-12,23H,1,6H2,(H2,24,25,26)
InChIKeyNBMAJOQIMXBKPE-UHFFFAOYSA-N
XLogP4.99
TPSA77.58 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(1H-indol-3-yl)-5-(4-prop-2-enyl-1-benzofuran-3-yl)-1,2-dihydropyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-bis(1H-indol-3-yl)-1,2-dihydropyrazol-3-one
CID 127051436
3-(1H-indol-3-yl)-14-oxa-5,6-diazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(15),2,9(16),10,12-pentaen-4-one
CID 59140631
1-prop-2-enylbenzo[e][1]benzofuran
CID 57196603
7-ethyl-3-(1H-indol-3-yl)-1H-indole
CID 46901494
[3-chloro-2-(1H-indol-3-yl)phenyl]methanamine
CID 122439577
3-(7-bromo-2-prop-2-enyl-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 68745358
4-prop-2-enylxanthen-9-one
CID 19102968
4-amino-5-(1H-indol-3-yl)-1H-pyrimidin-6-one
CID 135780355
formaldehyde;1-prop-2-enylnaphthalene
CID 69326534
4-prop-2-enyl-1H-quinolin-2-one
CID 66696786
4-prop-2-enylchromen-2-one
CID 87576645
3-(6-bromo-1-benzofuran-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 165437352

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)-5-(4-prop-2-enyl-1-benzofuran-3-yl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(1H-indol-3-yl)-5-(4-prop-2-enyl-1-benzofuran-3-yl)-1,2-dihydropyrazol-3-one (CID 59140673) is 4-(1H-indol-3-yl)-5-(4-prop-2-enyl-1-benzofuran-3-yl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(1H-indol-3-yl)-5-(4-prop-2-enyl-1-benzofuran-3-yl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(1H-indol-3-yl)-5-(4-prop-2-enyl-1-benzofuran-3-yl)-1,2-dihydropyrazol-3-one is C=CCc1cccc2occ(-c3[nH][nH]c(=O)c3-c3c[nH]c4ccccc34)c12.
What is the InChIKey of 4-(1H-indol-3-yl)-5-(4-prop-2-enyl-1-benzofuran-3-yl)-1,2-dihydropyrazol-3-one?
The InChIKey is NBMAJOQIMXBKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c1-2-6-13-7-5-10-18-19(13)16(12-27-18)21-20(22(26)25-24-21)15-11-23-17-9-4-3-8-14(15)17/h2-5,7-12,23H,1,6H2,(H2,24,25,26).
What are the key properties of 4-(1H-indol-3-yl)-5-(4-prop-2-enyl-1-benzofuran-3-yl)-1,2-dihydropyrazol-3-one?
4-(1H-indol-3-yl)-5-(4-prop-2-enyl-1-benzofuran-3-yl)-1,2-dihydropyrazol-3-one has a molecular weight of 355.40 g/mol, XLogP of 4.99, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-yl)-5-(4-prop-2-enyl-1-benzofuran-3-yl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 59140673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).