1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one

C11H17NO — CID 135075822

IUPAC1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one
SMILESCC(=O)C[C@H]1CCCC2=NCC[C@@H]21
InChIInChI=1S/C11H17NO/c1-8(13)7-9-3-2-4-11-10(9)5-6-12-11/h9-10H,2-7H2,1H3/t9-,10-/m1/s1
InChIKeyJOWPNOQRWCODHZ-NXEZZACHSA-N
MW179.26 g/mol
LogP2.23
Rot. Bonds2

About 1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one

1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one (PubChem CID 135075822) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one
PubChem CID135075822
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one
SMILESCC(=O)C[C@H]1CCCC2=NCC[C@@H]21
InChIInChI=1S/C11H17NO/c1-8(13)7-9-3-2-4-11-10(9)5-6-12-11/h9-10H,2-7H2,1H3/t9-,10-/m1/s1
InChIKeyJOWPNOQRWCODHZ-NXEZZACHSA-N
XLogP2.23
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one 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

2-(Azacyclotridec-1-EN-2-YL)-1-cyclohexanone
CID 4096510
N-(2-Acetylcyclopentylidene)cyclohexylamine
CID 610112
Azabicyclo[4,3,0]nonen-8-one
CID 129696945
2-methyl-3a,5,6,7-tetrahydro-2H-indole-3,4-dione
CID 90667887
(3aR,7aS)-3-(2,2-dimethylpropanoyl)-1,3a,5,6,7,7a-hexahydroisoindol-4-one
CID 134901569
1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one
CID 10776396
N-(2-Acetylcyclohexylidene)cyclohexylamine
CID 539371
2-(3,4-dihydro-2H-pyrrol-5-yl)-5-propan-2-ylcyclohexane-1,3-dione
CID 54064170
5-butan-2-yl-2-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione
CID 54180103
(4R)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one
CID 59615837
(4S)-4-(3,4-dihydro-2H-pyrrol-5-ylmethyl)-2,5-dimethylhexan-3-one
CID 59615868
3-Methyl-1-(2,3,4,5-tetrahydropyridin-6-yl)butan-1-one
CID 69098499

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one?
The IUPAC name of 1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one (CID 135075822) is 1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one.
What is the SMILES notation for 1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one?
The canonical SMILES for 1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one is CC(=O)C[C@H]1CCCC2=NCC[C@@H]21.
What is the InChIKey of 1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one?
The InChIKey is JOWPNOQRWCODHZ-NXEZZACHSA-N. The full InChI is InChI=1S/C11H17NO/c1-8(13)7-9-3-2-4-11-10(9)5-6-12-11/h9-10H,2-7H2,1H3/t9-,10-/m1/s1.
What are the key properties of 1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one?
1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one has a molecular weight of 179.26 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one is sourced from PubChem (CID 135075822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).