(3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one

C8H13NO2 — CID 135055148

IUPAC(3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
SMILESO=C1C[C@@H]2CCC[C@H](O)[C@@H]2N1
InChIInChI=1S/C8H13NO2/c10-6-3-1-2-5-4-7(11)9-8(5)6/h5-6,8,10H,1-4H2,(H,9,11)/t5-,6-,8+/m0/s1
InChIKeyVGALUNPBOLDJTM-VMHSAVOQSA-N
MW155.20 g/mol
LogP0.04
Rot. Bonds

About (3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one

(3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one (PubChem CID 135055148) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one.

Molecular Properties

Compound Name(3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
PubChem CID135055148
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
SMILESO=C1C[C@@H]2CCC[C@H](O)[C@@H]2N1
InChIInChI=1S/C8H13NO2/c10-6-3-1-2-5-4-7(11)9-8(5)6/h5-6,8,10H,1-4H2,(H,9,11)/t5-,6-,8+/m0/s1
InChIKeyVGALUNPBOLDJTM-VMHSAVOQSA-N
XLogP0.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The IUPAC name of (3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one (CID 135055148) is (3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one.
What is the SMILES notation for (3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The canonical SMILES for (3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one is O=C1C[C@@H]2CCC[C@H](O)[C@@H]2N1.
What is the InChIKey of (3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The InChIKey is VGALUNPBOLDJTM-VMHSAVOQSA-N. The full InChI is InChI=1S/C8H13NO2/c10-6-3-1-2-5-4-7(11)9-8(5)6/h5-6,8,10H,1-4H2,(H,9,11)/t5-,6-,8+/m0/s1.
What are the key properties of (3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
(3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one has a molecular weight of 155.20 g/mol, XLogP of 0.04, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-7-hydroxy-1,3,3a,4,5,6,7,7a-octahydroindol-2-one is sourced from PubChem (CID 135055148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).