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

C14H24N2O — CID 143591945

IUPAC(3aR)-1-(azepan-4-yl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
SMILESO=C1C[C@H]2CCCCC2N1C1CCCNCC1
InChIInChI=1S/C14H24N2O/c17-14-10-11-4-1-2-6-13(11)16(14)12-5-3-8-15-9-7-12/h11-13,15H,1-10H2/t11-,12?,13?/m1/s1
InChIKeyAJACBKQUJIRTPC-PNESKVBLSA-N
MW236.36 g/mol
LogP1.92
Rot. Bonds1

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

(3aR)-1-(azepan-4-yl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one (PubChem CID 143591945) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is (3aR)-1-(azepan-4-yl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one.

Molecular Properties

Compound Name(3aR)-1-(azepan-4-yl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
PubChem CID143591945
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name(3aR)-1-(azepan-4-yl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
SMILESO=C1C[C@H]2CCCCC2N1C1CCCNCC1
InChIInChI=1S/C14H24N2O/c17-14-10-11-4-1-2-6-13(11)16(14)12-5-3-8-15-9-7-12/h11-13,15H,1-10H2/t11-,12?,13?/m1/s1
InChIKeyAJACBKQUJIRTPC-PNESKVBLSA-N
XLogP1.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

(7aR)-1-piperidin-4-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one;tert-butyl 4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidine-1-carboxylate
CID 161124344
1-piperidin-4-yl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[d]pyrimidin-2-one
CID 105480953
(3aS,6aS)-1-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 7952563
(3aR,6aS)-1-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 6553677
tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 123477221
(7R)-7-cyclohexyl-4-piperidin-4-yl-1,4-diazepane-2,5-dione
CID 97134929
1-piperidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750918
4-[4-[(7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylic acid
CID 123400376
(3aR,7aR)-3-(1-piperidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 59025410
(4R)-1-cyclohexyl-4-methylazetidin-2-one
CID 177433299
(2S,4R,8S)-1-azatricyclo[6.3.0.02,4]undecan-11-one
CID 102300255
(3S)-3-[4-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid
CID 67214803

Frequently Asked Questions

What is the IUPAC name of (3aR)-1-(azepan-4-yl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The IUPAC name of (3aR)-1-(azepan-4-yl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one (CID 143591945) is (3aR)-1-(azepan-4-yl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one.
What is the SMILES notation for (3aR)-1-(azepan-4-yl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The canonical SMILES for (3aR)-1-(azepan-4-yl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one is O=C1C[C@H]2CCCCC2N1C1CCCNCC1.
What is the InChIKey of (3aR)-1-(azepan-4-yl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The InChIKey is AJACBKQUJIRTPC-PNESKVBLSA-N. The full InChI is InChI=1S/C14H24N2O/c17-14-10-11-4-1-2-6-13(11)16(14)12-5-3-8-15-9-7-12/h11-13,15H,1-10H2/t11-,12?,13?/m1/s1.
What are the key properties of (3aR)-1-(azepan-4-yl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
(3aR)-1-(azepan-4-yl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one has a molecular weight of 236.36 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1-(azepan-4-yl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one is sourced from PubChem (CID 143591945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).