1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone

C24H27N3O — CID 7987340

IUPAC1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone
SMILESCCNCC(=O)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C24H27N3O/c1-2-25-17-22(28)27-24(19-12-7-4-8-13-19)21-15-9-14-20(23(21)26-27)16-18-10-5-3-6-11-18/h3-8,10-13,16,21,24-25H,2,9,14-15,17H2,1H3/b20-16+/t21-,24+/m0/s1
InChIKeyFESFVHJCEOTYDL-OOZRZZCDSA-N
MW373.50 g/mol
LogP4.42
Rot. Bonds5

About 1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone

1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone (PubChem CID 7987340) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone.

Molecular Properties

Compound Name1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone
PubChem CID7987340
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone
SMILESCCNCC(=O)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C24H27N3O/c1-2-25-17-22(28)27-24(19-12-7-4-8-13-19)21-15-9-14-20(23(21)26-27)16-18-10-5-3-6-11-18/h3-8,10-13,16,21,24-25H,2,9,14-15,17H2,1H3/b20-16+/t21-,24+/m0/s1
InChIKeyFESFVHJCEOTYDL-OOZRZZCDSA-N
XLogP4.42
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone 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

1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7290470
1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7072689
[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] acetate
CID 9119320
1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 7837970
1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 7837976
1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 100837488
[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
CID 7428411
(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone
CID 3525979
(7Z)-7-benzylidene-N,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
CID 6379895
(7Z)-7-benzylidene-N-(3,4-dichlorophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide
CID 6260537
4-[(3S,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 51982629
diethyl 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate
CID 22305929

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone?
The IUPAC name of 1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone (CID 7987340) is 1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone.
What is the SMILES notation for 1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone?
The canonical SMILES for 1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone is CCNCC(=O)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone?
The InChIKey is FESFVHJCEOTYDL-OOZRZZCDSA-N. The full InChI is InChI=1S/C24H27N3O/c1-2-25-17-22(28)27-24(19-12-7-4-8-13-19)21-15-9-14-20(23(21)26-27)16-18-10-5-3-6-11-18/h3-8,10-13,16,21,24-25H,2,9,14-15,17H2,1H3/b20-16+/t21-,24+/m0/s1.
What are the key properties of 1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone?
1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone has a molecular weight of 373.50 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone is sourced from PubChem (CID 7987340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).