acetaldehyde;ethane;8-methoxy-3-(4-methoxyphenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole

C24H32N2O3 — CID 143496751

IUPACacetaldehyde;ethane;8-methoxy-3-(4-methoxyphenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole
SMILESCC.CC=O.COc1ccc(C2C3CCc4ccc(OC)cc4C3=NN2C)cc1
InChIInChI=1S/C20H22N2O2.C2H4O.C2H6/c1-22-20(14-5-8-15(23-2)9-6-14)17-11-7-13-4-10-16(24-3)12-18(13)19(17)21-22;1-2-3;1-2/h4-6,8-10,12,17,20H,7,11H2,1-3H3;2H,1H3;1-2H3
InChIKeyXMABEFKGBKKKGG-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.89
Rot. Bonds3

About acetaldehyde;ethane;8-methoxy-3-(4-methoxyphenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole

acetaldehyde;ethane;8-methoxy-3-(4-methoxyphenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole (PubChem CID 143496751) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is acetaldehyde;ethane;8-methoxy-3-(4-methoxyphenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole.

Molecular Properties

Compound Nameacetaldehyde;ethane;8-methoxy-3-(4-methoxyphenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole
PubChem CID143496751
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Nameacetaldehyde;ethane;8-methoxy-3-(4-methoxyphenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole
SMILESCC.CC=O.COc1ccc(C2C3CCc4ccc(OC)cc4C3=NN2C)cc1
InChIInChI=1S/C20H22N2O2.C2H4O.C2H6/c1-22-20(14-5-8-15(23-2)9-6-14)17-11-7-13-4-10-16(24-3)12-18(13)19(17)21-22;1-2-3;1-2/h4-6,8-10,12,17,20H,7,11H2,1-3H3;2H,1H3;1-2H3
InChIKeyXMABEFKGBKKKGG-UHFFFAOYSA-N
XLogP4.89
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aS)-8-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbaldehyde
CID 24753558
1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 22332037
1-[(3R,3aR)-8-methoxy-3-pyridin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 24752934
methyl (3S,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate
CID 68668747
ethyl (E)-3-[(3S,3aR)-8-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 7128903
2-[8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline
CID 155522999
[4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate
CID 24753841
[(2S)-1-[(3S,3aR)-3-(4-methoxyphenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate
CID 71078826
1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 7118043
(3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole
CID 6925640
ethyl 3-[7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 2833409
ethyl (E)-3-[(3R,3aR)-7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 6859583

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;8-methoxy-3-(4-methoxyphenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole?
The IUPAC name of acetaldehyde;ethane;8-methoxy-3-(4-methoxyphenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole (CID 143496751) is acetaldehyde;ethane;8-methoxy-3-(4-methoxyphenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole.
What is the SMILES notation for acetaldehyde;ethane;8-methoxy-3-(4-methoxyphenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole?
The canonical SMILES for acetaldehyde;ethane;8-methoxy-3-(4-methoxyphenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole is CC.CC=O.COc1ccc(C2C3CCc4ccc(OC)cc4C3=NN2C)cc1.
What is the InChIKey of acetaldehyde;ethane;8-methoxy-3-(4-methoxyphenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole?
The InChIKey is XMABEFKGBKKKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2.C2H4O.C2H6/c1-22-20(14-5-8-15(23-2)9-6-14)17-11-7-13-4-10-16(24-3)12-18(13)19(17)21-22;1-2-3;1-2/h4-6,8-10,12,17,20H,7,11H2,1-3H3;2H,1H3;1-2H3.
What are the key properties of acetaldehyde;ethane;8-methoxy-3-(4-methoxyphenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole?
acetaldehyde;ethane;8-methoxy-3-(4-methoxyphenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole has a molecular weight of 396.53 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethane;8-methoxy-3-(4-methoxyphenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole is sourced from PubChem (CID 143496751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).