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

C15H19NO — CID 86591295

IUPAC(3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
SMILESO=C1CCC[C@H]2[C@@H]1CCN2Cc1ccccc1
InChIInChI=1S/C15H19NO/c17-15-8-4-7-14-13(15)9-10-16(14)11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2/t13-,14-/m0/s1
InChIKeyNXVKYVUCGTWKHC-KBPBESRZSA-N
MW229.32 g/mol
LogP2.63
Rot. Bonds2

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

(3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one (PubChem CID 86591295) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is (3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one.

Molecular Properties

Compound Name(3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
PubChem CID86591295
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name(3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
SMILESO=C1CCC[C@H]2[C@@H]1CCN2Cc1ccccc1
InChIInChI=1S/C15H19NO/c17-15-8-4-7-14-13(15)9-10-16(14)11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2/t13-,14-/m0/s1
InChIKeyNXVKYVUCGTWKHC-KBPBESRZSA-N
XLogP2.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
CID 78090939
(2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one
CID 99978810
(4aR,7aR)-1-benzyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one
CID 7200726
2-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 79543724
(3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
CID 84819083
2-[1-[(2-chlorophenyl)methyl]piperidin-2-yl]cyclohexan-1-one
CID 79541000
(4aS,9aR)-1-benzyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-6-one
CID 178143548
2-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 107881215
2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]cyclopentan-1-one
CID 82917495
(3aR,7aR)-1-benzyl-4-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460695
2-[1-[(2,6-difluorophenyl)methyl]piperidin-2-yl]cyclopentan-1-one
CID 114930256
1-benzyl-3,4,4a,5,6,7a-hexahydro-2H-cyclopenta[b]pyridin-7-one
CID 83823768

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one?
The IUPAC name of (3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one (CID 86591295) is (3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one.
What is the SMILES notation for (3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one?
The canonical SMILES for (3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one is O=C1CCC[C@H]2[C@@H]1CCN2Cc1ccccc1.
What is the InChIKey of (3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one?
The InChIKey is NXVKYVUCGTWKHC-KBPBESRZSA-N. The full InChI is InChI=1S/C15H19NO/c17-15-8-4-7-14-13(15)9-10-16(14)11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2/t13-,14-/m0/s1.
What are the key properties of (3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one?
(3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one has a molecular weight of 229.32 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one is sourced from PubChem (CID 86591295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).