3-(3a,4-dihydro-1H-indol-3-yl)-1-(4-methyl-2,3,4,7,8,8a-hexahydroquinolin-1-yl)propan-1-one

C21H26N2O — CID 163480488

IUPAC3-(3a,4-dihydro-1H-indol-3-yl)-1-(4-methyl-2,3,4,7,8,8a-hexahydroquinolin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)CCC2=CNC3=CC=CCC23)C2CCC=C=C12
InChIInChI=1S/C21H26N2O/c1-15-12-13-23(20-9-5-3-6-17(15)20)21(24)11-10-16-14-22-19-8-4-2-7-18(16)19/h2-4,8,14-15,18,20,22H,5,7,9-13H2,1H3
InChIKeyCECSXMDGKSSGIG-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.83
Rot. Bonds3

About 3-(3a,4-dihydro-1H-indol-3-yl)-1-(4-methyl-2,3,4,7,8,8a-hexahydroquinolin-1-yl)propan-1-one

3-(3a,4-dihydro-1H-indol-3-yl)-1-(4-methyl-2,3,4,7,8,8a-hexahydroquinolin-1-yl)propan-1-one (PubChem CID 163480488) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 3-(3a,4-dihydro-1H-indol-3-yl)-1-(4-methyl-2,3,4,7,8,8a-hexahydroquinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3a,4-dihydro-1H-indol-3-yl)-1-(4-methyl-2,3,4,7,8,8a-hexahydroquinolin-1-yl)propan-1-one
PubChem CID163480488
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name3-(3a,4-dihydro-1H-indol-3-yl)-1-(4-methyl-2,3,4,7,8,8a-hexahydroquinolin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)CCC2=CNC3=CC=CCC23)C2CCC=C=C12
InChIInChI=1S/C21H26N2O/c1-15-12-13-23(20-9-5-3-6-17(15)20)21(24)11-10-16-14-22-19-8-4-2-7-18(16)19/h2-4,8,14-15,18,20,22H,5,7,9-13H2,1H3
InChIKeyCECSXMDGKSSGIG-UHFFFAOYSA-N
XLogP3.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3a,4-dihydro-1H-indol-3-yl)-1-(4-methyl-2,3,4,7,8,8a-hexahydroquinolin-1-yl)propan-1-one?
The IUPAC name of 3-(3a,4-dihydro-1H-indol-3-yl)-1-(4-methyl-2,3,4,7,8,8a-hexahydroquinolin-1-yl)propan-1-one (CID 163480488) is 3-(3a,4-dihydro-1H-indol-3-yl)-1-(4-methyl-2,3,4,7,8,8a-hexahydroquinolin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3a,4-dihydro-1H-indol-3-yl)-1-(4-methyl-2,3,4,7,8,8a-hexahydroquinolin-1-yl)propan-1-one?
The canonical SMILES for 3-(3a,4-dihydro-1H-indol-3-yl)-1-(4-methyl-2,3,4,7,8,8a-hexahydroquinolin-1-yl)propan-1-one is CC1CCN(C(=O)CCC2=CNC3=CC=CCC23)C2CCC=C=C12.
What is the InChIKey of 3-(3a,4-dihydro-1H-indol-3-yl)-1-(4-methyl-2,3,4,7,8,8a-hexahydroquinolin-1-yl)propan-1-one?
The InChIKey is CECSXMDGKSSGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-15-12-13-23(20-9-5-3-6-17(15)20)21(24)11-10-16-14-22-19-8-4-2-7-18(16)19/h2-4,8,14-15,18,20,22H,5,7,9-13H2,1H3.
What are the key properties of 3-(3a,4-dihydro-1H-indol-3-yl)-1-(4-methyl-2,3,4,7,8,8a-hexahydroquinolin-1-yl)propan-1-one?
3-(3a,4-dihydro-1H-indol-3-yl)-1-(4-methyl-2,3,4,7,8,8a-hexahydroquinolin-1-yl)propan-1-one has a molecular weight of 322.45 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3a,4-dihydro-1H-indol-3-yl)-1-(4-methyl-2,3,4,7,8,8a-hexahydroquinolin-1-yl)propan-1-one is sourced from PubChem (CID 163480488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).