1-[(3aR)-2,3,3a,4,5,7a-hexahydroindol-1-yl]prop-2-en-1-one

C11H15NO — CID 135045245

IUPAC1-[(3aR)-2,3,3a,4,5,7a-hexahydroindol-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H]2CCC=CC21
InChIInChI=1S/C11H15NO/c1-2-11(13)12-8-7-9-5-3-4-6-10(9)12/h2,4,6,9-10H,1,3,5,7-8H2/t9-,10?/m1/s1
InChIKeyCLHMQOMESGHETM-YHMJZVADSA-N
MW177.25 g/mol
LogP1.74
Rot. Bonds1

About 1-[(3aR)-2,3,3a,4,5,7a-hexahydroindol-1-yl]prop-2-en-1-one

1-[(3aR)-2,3,3a,4,5,7a-hexahydroindol-1-yl]prop-2-en-1-one (PubChem CID 135045245) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-[(3aR)-2,3,3a,4,5,7a-hexahydroindol-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3aR)-2,3,3a,4,5,7a-hexahydroindol-1-yl]prop-2-en-1-one
PubChem CID135045245
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name1-[(3aR)-2,3,3a,4,5,7a-hexahydroindol-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H]2CCC=CC21
InChIInChI=1S/C11H15NO/c1-2-11(13)12-8-7-9-5-3-4-6-10(9)12/h2,4,6,9-10H,1,3,5,7-8H2/t9-,10?/m1/s1
InChIKeyCLHMQOMESGHETM-YHMJZVADSA-N
XLogP1.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3aR)-2,3,3a,4,5,7a-hexahydroindol-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR)-2,3,3a,4,5,7a-hexahydroindol-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3aR)-2,3,3a,4,5,7a-hexahydroindol-1-yl]prop-2-en-1-one (CID 135045245) is 1-[(3aR)-2,3,3a,4,5,7a-hexahydroindol-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3aR)-2,3,3a,4,5,7a-hexahydroindol-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3aR)-2,3,3a,4,5,7a-hexahydroindol-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H]2CCC=CC21.
What is the InChIKey of 1-[(3aR)-2,3,3a,4,5,7a-hexahydroindol-1-yl]prop-2-en-1-one?
The InChIKey is CLHMQOMESGHETM-YHMJZVADSA-N. The full InChI is InChI=1S/C11H15NO/c1-2-11(13)12-8-7-9-5-3-4-6-10(9)12/h2,4,6,9-10H,1,3,5,7-8H2/t9-,10?/m1/s1.
What are the key properties of 1-[(3aR)-2,3,3a,4,5,7a-hexahydroindol-1-yl]prop-2-en-1-one?
1-[(3aR)-2,3,3a,4,5,7a-hexahydroindol-1-yl]prop-2-en-1-one has a molecular weight of 177.25 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR)-2,3,3a,4,5,7a-hexahydroindol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135045245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).