1-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-ethylimidazol-1-yl)ethanone

C16H25N3O2 — CID 110126217

IUPAC1-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
SMILESCCc1nccn1CC(=O)N1CC[C@@]2(C)C[C@H](O)CC[C@@H]12
InChIInChI=1S/C16H25N3O2/c1-3-14-17-7-9-18(14)11-15(21)19-8-6-16(2)10-12(20)4-5-13(16)19/h7,9,12-13,20H,3-6,8,10-11H2,1-2H3/t12-,13-,16+/m1/s1
InChIKeyYZIFUCRESCSCJH-IOASZLSFSA-N
MW291.39 g/mol
LogP1.60
Rot. Bonds3

About 1-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-ethylimidazol-1-yl)ethanone

1-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-ethylimidazol-1-yl)ethanone (PubChem CID 110126217) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-ethylimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
PubChem CID110126217
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
SMILESCCc1nccn1CC(=O)N1CC[C@@]2(C)C[C@H](O)CC[C@@H]12
InChIInChI=1S/C16H25N3O2/c1-3-14-17-7-9-18(14)11-15(21)19-8-6-16(2)10-12(20)4-5-13(16)19/h7,9,12-13,20H,3-6,8,10-11H2,1-2H3/t12-,13-,16+/m1/s1
InChIKeyYZIFUCRESCSCJH-IOASZLSFSA-N
XLogP1.60
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-ethylimidazol-1-yl)ethanone with MolForge

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Related Compounds

1-[2-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-oxoethyl]azepan-2-one
CID 110126237
[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 110126193
1-cyclopentyl-2-(2-ethylimidazol-1-yl)ethanone
CID 115769665
(5R)-5-ethyl-5-[1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 95198121
2-(2-ethylimidazol-1-yl)-1-(2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone
CID 56895286
N-[2-(2-ethylimidazol-1-yl)ethyl]-4-hydroxycyclohexane-1-carboxamide
CID 91777093
7-(cyclopropylmethyl)-2-[2-(2-ethylimidazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72852578
1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
CID 72861942
1-(2,7-diazaspiro[4.5]decan-7-yl)-2-(2-ethylimidazol-1-yl)ethanone
CID 56746292
(3S)-4-[2-(2-ethylimidazol-1-yl)acetyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
CID 97154681
1-[(4aR,7aS)-6,6-dioxo-1-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-(2-ethylimidazol-1-yl)ethanone
CID 72927924
2-(2-ethylimidazol-1-yl)-1-[(4S)-4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]ethanone
CID 124977233

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-ethylimidazol-1-yl)ethanone?
The IUPAC name of 1-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-ethylimidazol-1-yl)ethanone (CID 110126217) is 1-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-ethylimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-ethylimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-ethylimidazol-1-yl)ethanone is CCc1nccn1CC(=O)N1CC[C@@]2(C)C[C@H](O)CC[C@@H]12.
What is the InChIKey of 1-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-ethylimidazol-1-yl)ethanone?
The InChIKey is YZIFUCRESCSCJH-IOASZLSFSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-14-17-7-9-18(14)11-15(21)19-8-6-16(2)10-12(20)4-5-13(16)19/h7,9,12-13,20H,3-6,8,10-11H2,1-2H3/t12-,13-,16+/m1/s1.
What are the key properties of 1-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-ethylimidazol-1-yl)ethanone?
1-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-ethylimidazol-1-yl)ethanone has a molecular weight of 291.39 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-ethylimidazol-1-yl)ethanone is sourced from PubChem (CID 110126217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).