2-methyl-1-(1-propan-2-yl-2,3,3a,4,7,7a-hexahydroindol-3-yl)propan-1-one

C15H25NO — CID 67563050

IUPAC2-methyl-1-(1-propan-2-yl-2,3,3a,4,7,7a-hexahydroindol-3-yl)propan-1-one
SMILESCC(C)C(=O)C1CN(C(C)C)C2CC=CCC12
InChIInChI=1S/C15H25NO/c1-10(2)15(17)13-9-16(11(3)4)14-8-6-5-7-12(13)14/h5-6,10-14H,7-9H2,1-4H3
InChIKeyQDANSVWWGDNKJH-UHFFFAOYSA-N
MW235.37 g/mol
LogP2.89
Rot. Bonds3

About 2-methyl-1-(1-propan-2-yl-2,3,3a,4,7,7a-hexahydroindol-3-yl)propan-1-one

2-methyl-1-(1-propan-2-yl-2,3,3a,4,7,7a-hexahydroindol-3-yl)propan-1-one (PubChem CID 67563050) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 2-methyl-1-(1-propan-2-yl-2,3,3a,4,7,7a-hexahydroindol-3-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(1-propan-2-yl-2,3,3a,4,7,7a-hexahydroindol-3-yl)propan-1-one
PubChem CID67563050
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name2-methyl-1-(1-propan-2-yl-2,3,3a,4,7,7a-hexahydroindol-3-yl)propan-1-one
SMILESCC(C)C(=O)C1CN(C(C)C)C2CC=CCC12
InChIInChI=1S/C15H25NO/c1-10(2)15(17)13-9-16(11(3)4)14-8-6-5-7-12(13)14/h5-6,10-14H,7-9H2,1-4H3
InChIKeyQDANSVWWGDNKJH-UHFFFAOYSA-N
XLogP2.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-propan-2-yl-2,3,3a,4,7,7a-hexahydroindol-3-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(1-propan-2-yl-2,3,3a,4,7,7a-hexahydroindol-3-yl)propan-1-one (CID 67563050) is 2-methyl-1-(1-propan-2-yl-2,3,3a,4,7,7a-hexahydroindol-3-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(1-propan-2-yl-2,3,3a,4,7,7a-hexahydroindol-3-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(1-propan-2-yl-2,3,3a,4,7,7a-hexahydroindol-3-yl)propan-1-one is CC(C)C(=O)C1CN(C(C)C)C2CC=CCC12.
What is the InChIKey of 2-methyl-1-(1-propan-2-yl-2,3,3a,4,7,7a-hexahydroindol-3-yl)propan-1-one?
The InChIKey is QDANSVWWGDNKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-10(2)15(17)13-9-16(11(3)4)14-8-6-5-7-12(13)14/h5-6,10-14H,7-9H2,1-4H3.
What are the key properties of 2-methyl-1-(1-propan-2-yl-2,3,3a,4,7,7a-hexahydroindol-3-yl)propan-1-one?
2-methyl-1-(1-propan-2-yl-2,3,3a,4,7,7a-hexahydroindol-3-yl)propan-1-one has a molecular weight of 235.37 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-propan-2-yl-2,3,3a,4,7,7a-hexahydroindol-3-yl)propan-1-one is sourced from PubChem (CID 67563050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).