(3aR,7aS)-1-acetyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one

C10H15NO2 — CID 99907734

IUPAC(3aR,7aS)-1-acetyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one
SMILESCC(=O)N1CC[C@H]2CCCC(=O)[C@H]21
InChIInChI=1S/C10H15NO2/c1-7(12)11-6-5-8-3-2-4-9(13)10(8)11/h8,10H,2-6H2,1H3/t8-,10+/m1/s1
InChIKeyKVKZRYHEJFOFHF-SCZZXKLOSA-N
MW181.23 g/mol
LogP0.98
Rot. Bonds

About (3aR,7aS)-1-acetyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one

(3aR,7aS)-1-acetyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one (PubChem CID 99907734) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (3aR,7aS)-1-acetyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one.

Molecular Properties

Compound Name(3aR,7aS)-1-acetyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one
PubChem CID99907734
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(3aR,7aS)-1-acetyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one
SMILESCC(=O)N1CC[C@H]2CCCC(=O)[C@H]21
InChIInChI=1S/C10H15NO2/c1-7(12)11-6-5-8-3-2-4-9(13)10(8)11/h8,10H,2-6H2,1H3/t8-,10+/m1/s1
InChIKeyKVKZRYHEJFOFHF-SCZZXKLOSA-N
XLogP0.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,7aS)-1-acetyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one with MolForge

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Related Compounds

methyl (3aS,7aR)-7-oxo-3,3a,4,5,6,7a-hexahydro-2H-indole-1-carboxylate
CID 124636672
methyl 1-acetyl-3-oxopiperidine-2-carboxylate
CID 82397953
1-acetyl-2-methylpyrrolidin-3-one
CID 91618567
(4aR)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one
CID 70450462
(4aS)-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one
CID 70449555
(1S,5R)-2-acetyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 70997719
1-acetyl-2-methyl-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-6-one
CID 71434771
2-cyclohexyl-1-methylpyrrolidin-3-one
CID 83828404
1-(1-acetylpyrrolidine-2-carbonyl)pyrrolidin-2-one
CID 10082350
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
1-acetyl-3,4,4a,7a-tetrahydro-2H-furo[3,4-b]pyridine-5,7-dione
CID 75251326
tert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 131166758

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-acetyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one?
The IUPAC name of (3aR,7aS)-1-acetyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one (CID 99907734) is (3aR,7aS)-1-acetyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one.
What is the SMILES notation for (3aR,7aS)-1-acetyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one?
The canonical SMILES for (3aR,7aS)-1-acetyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one is CC(=O)N1CC[C@H]2CCCC(=O)[C@H]21.
What is the InChIKey of (3aR,7aS)-1-acetyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one?
The InChIKey is KVKZRYHEJFOFHF-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H15NO2/c1-7(12)11-6-5-8-3-2-4-9(13)10(8)11/h8,10H,2-6H2,1H3/t8-,10+/m1/s1.
What are the key properties of (3aR,7aS)-1-acetyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one?
(3aR,7aS)-1-acetyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one has a molecular weight of 181.23 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-acetyl-3,3a,4,5,6,7a-hexahydro-2H-indol-7-one is sourced from PubChem (CID 99907734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).