[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone

C19H24N2O — CID 9225632

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone
SMILESCn1cc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c2ccccc21
InChIInChI=1S/C19H24N2O/c1-20-13-17(16-8-4-5-9-18(16)20)19(22)21-11-10-14-6-2-3-7-15(14)12-21/h4-5,8-9,13-15H,2-3,6-7,10-12H2,1H3/t14-,15-/m0/s1
InChIKeyPZRJOCKTZUOTMU-GJZGRUSLSA-N
MW296.41 g/mol
LogP3.83
Rot. Bonds1

About [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone (PubChem CID 9225632) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone
PubChem CID9225632
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone
SMILESCn1cc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c2ccccc21
InChIInChI=1S/C19H24N2O/c1-20-13-17(16-8-4-5-9-18(16)20)19(22)21-11-10-14-6-2-3-7-15(14)12-21/h4-5,8-9,13-15H,2-3,6-7,10-12H2,1H3/t14-,15-/m0/s1
InChIKeyPZRJOCKTZUOTMU-GJZGRUSLSA-N
XLogP3.83
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone with MolForge

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Related Compounds

[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-3-yl)methanone
CID 166081487
azetidin-1-yl-(1-methylindol-3-yl)methanone
CID 17458441
(1-methylindol-3-yl)-pyrrolidin-1-ylmethanone
CID 4207786
(3,4-dihydroxypyrrolidin-1-yl)-(1-methylindol-3-yl)methanone
CID 106671237
1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805536
[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-(1-methylindol-3-yl)methanone
CID 29088018
2-cyclopentyl-N-[1-(1-methylindole-3-carbonyl)piperidin-4-yl]acetamide
CID 126792582
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone
CID 28819844
(1-methylindol-3-yl)-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 124605867
(1-methylindol-3-yl)-(3-phenyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 75258654
N-methyl-3-[1-(1-methylindole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110255948
(1-methylindol-3-yl)-[(3R)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]methanone
CID 125002217

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone (CID 9225632) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone is Cn1cc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c2ccccc21.
What is the InChIKey of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone?
The InChIKey is PZRJOCKTZUOTMU-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H24N2O/c1-20-13-17(16-8-4-5-9-18(16)20)19(22)21-11-10-14-6-2-3-7-15(14)12-21/h4-5,8-9,13-15H,2-3,6-7,10-12H2,1H3/t14-,15-/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone has a molecular weight of 296.41 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone is sourced from PubChem (CID 9225632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).