[4a-methyl-1-(4-methylphenyl)-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate;ethane

C26H34N2O3 — CID 142937758

IUPAC[4a-methyl-1-(4-methylphenyl)-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate;ethane
SMILESCC.CC(=O)OC1(CCC=O)CCCC2=Cc3c(cnn3-c3ccc(C)cc3)CC21C
InChIInChI=1S/C24H28N2O3.C2H6/c1-17-7-9-21(10-8-17)26-22-14-20-6-4-11-24(12-5-13-27,29-18(2)28)23(20,3)15-19(22)16-25-26;1-2/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3;1-2H3
InChIKeyGWTCMEJNRZZZCO-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.62
Rot. Bonds5

About [4a-methyl-1-(4-methylphenyl)-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate;ethane

[4a-methyl-1-(4-methylphenyl)-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate;ethane (PubChem CID 142937758) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is [4a-methyl-1-(4-methylphenyl)-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate;ethane.

Molecular Properties

Compound Name[4a-methyl-1-(4-methylphenyl)-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate;ethane
PubChem CID142937758
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name[4a-methyl-1-(4-methylphenyl)-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate;ethane
SMILESCC.CC(=O)OC1(CCC=O)CCCC2=Cc3c(cnn3-c3ccc(C)cc3)CC21C
InChIInChI=1S/C24H28N2O3.C2H6/c1-17-7-9-21(10-8-17)26-22-14-20-6-4-11-24(12-5-13-27,29-18(2)28)23(20,3)15-19(22)16-25-26;1-2/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3;1-2H3
InChIKeyGWTCMEJNRZZZCO-UHFFFAOYSA-N
XLogP5.62
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4a-methyl-1-(4-methylphenyl)-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate;ethane 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

3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(2-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]propanal
CID 89075780
(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(2-methylprop-2-enoxy)-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazole
CID 58713684
(2S,4S,4'aS)-4-ethenyl-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 142958540
(4aS)-4a-methyl-1-(4-methylphenyl)-5-methylsulfanyl-5-propylsulfanyl-6,7-dihydro-4H-cyclopenta[f]indazole
CID 142958460
(5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole-5-carbaldehyde
CID 142819388
methanol;4-(methoxymethyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 142958404
4,4'a-dimethyl-1'-(4-methylphenyl)spiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane
CID 142958453
(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713755
(1R,6R)-13-(4-methylphenyl)-2,4,13,14-tetrazapentacyclo[8.7.0.01,6.02,6.012,16]heptadeca-10,12(16),14-trien-3-one
CID 89128932
(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5'-sulfanylidenespiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,4'-imidazolidine]-2'-one
CID 11199917
(4'aS,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 11233850
(3aR,4'aS,7aR)-1'-(4-fluorophenyl)-4'a-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(3aS,4'aS,7aR)-1'-(4-fluorophenyl)-4'a-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(3aS,4'aS,6aR)-1'-(4-fluorophenyl)-4'a-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(3aS,6aR)-1'-(4-fluorophenyl)-4'a-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 160972508

Frequently Asked Questions

What is the IUPAC name of [4a-methyl-1-(4-methylphenyl)-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate;ethane?
The IUPAC name of [4a-methyl-1-(4-methylphenyl)-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate;ethane (CID 142937758) is [4a-methyl-1-(4-methylphenyl)-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate;ethane.
What is the SMILES notation for [4a-methyl-1-(4-methylphenyl)-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate;ethane?
The canonical SMILES for [4a-methyl-1-(4-methylphenyl)-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate;ethane is CC.CC(=O)OC1(CCC=O)CCCC2=Cc3c(cnn3-c3ccc(C)cc3)CC21C.
What is the InChIKey of [4a-methyl-1-(4-methylphenyl)-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate;ethane?
The InChIKey is GWTCMEJNRZZZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3.C2H6/c1-17-7-9-21(10-8-17)26-22-14-20-6-4-11-24(12-5-13-27,29-18(2)28)23(20,3)15-19(22)16-25-26;1-2/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3;1-2H3.
What are the key properties of [4a-methyl-1-(4-methylphenyl)-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate;ethane?
[4a-methyl-1-(4-methylphenyl)-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate;ethane has a molecular weight of 422.57 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4a-methyl-1-(4-methylphenyl)-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate;ethane is sourced from PubChem (CID 142937758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).