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

C15H18ClNO — CID 102256466

IUPAC(3R,3aS,7aR)-1-benzyl-3-chloro-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
SMILESO=C1[C@H](Cl)[C@H]2CCCC[C@H]2N1Cc1ccccc1
InChIInChI=1S/C15H18ClNO/c16-14-12-8-4-5-9-13(12)17(15(14)18)10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10H2/t12-,13+,14+/m0/s1
InChIKeyWQDAFTCARQBNFQ-BFHYXJOUSA-N
MW263.77 g/mol
LogP3.19
Rot. Bonds2

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

(3R,3aS,7aR)-1-benzyl-3-chloro-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one (PubChem CID 102256466) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is (3R,3aS,7aR)-1-benzyl-3-chloro-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one.

Molecular Properties

Compound Name(3R,3aS,7aR)-1-benzyl-3-chloro-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
PubChem CID102256466
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name(3R,3aS,7aR)-1-benzyl-3-chloro-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
SMILESO=C1[C@H](Cl)[C@H]2CCCC[C@H]2N1Cc1ccccc1
InChIInChI=1S/C15H18ClNO/c16-14-12-8-4-5-9-13(12)17(15(14)18)10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10H2/t12-,13+,14+/m0/s1
InChIKeyWQDAFTCARQBNFQ-BFHYXJOUSA-N
XLogP3.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 100971707
(3R,3aS,7aS)-1-[(4-methoxyphenyl)methyl]-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 10664533
9-benzyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 102364241
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
(3S,3aR,7aS)-1-benzyl-3-hydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-2-one
CID 57147958
(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione
CID 162196794
1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one
CID 71490768
[(3aS,7aS)-1,3-dibenzyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-dimethylazanium
CID 10596155
(3aR,6aR)-4-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile
CID 54130903
(4aR,7aS)-1-benzyl-3-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidine-2,4-dione
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CID 10611381

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-1-benzyl-3-chloro-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The IUPAC name of (3R,3aS,7aR)-1-benzyl-3-chloro-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one (CID 102256466) is (3R,3aS,7aR)-1-benzyl-3-chloro-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one.
What is the SMILES notation for (3R,3aS,7aR)-1-benzyl-3-chloro-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The canonical SMILES for (3R,3aS,7aR)-1-benzyl-3-chloro-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one is O=C1[C@H](Cl)[C@H]2CCCC[C@H]2N1Cc1ccccc1.
What is the InChIKey of (3R,3aS,7aR)-1-benzyl-3-chloro-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The InChIKey is WQDAFTCARQBNFQ-BFHYXJOUSA-N. The full InChI is InChI=1S/C15H18ClNO/c16-14-12-8-4-5-9-13(12)17(15(14)18)10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10H2/t12-,13+,14+/m0/s1.
What are the key properties of (3R,3aS,7aR)-1-benzyl-3-chloro-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
(3R,3aS,7aR)-1-benzyl-3-chloro-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one has a molecular weight of 263.77 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-1-benzyl-3-chloro-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one is sourced from PubChem (CID 102256466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).