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

C21H23NO — CID 178143439

IUPAC(3aR,7aR)-1-benzhydryl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
SMILESO=C1CCC[C@@H]2[C@H]1CCN2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO/c23-20-13-7-12-19-18(20)14-15-22(19)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19,21H,7,12-15H2/t18-,19-/m1/s1
InChIKeyQZETWDIWXILXJO-RTBURBONSA-N
MW305.42 g/mol
LogP4.22
Rot. Bonds3

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

(3aR,7aR)-1-benzhydryl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one (PubChem CID 178143439) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is (3aR,7aR)-1-benzhydryl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one.

Molecular Properties

Compound Name(3aR,7aR)-1-benzhydryl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
PubChem CID178143439
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name(3aR,7aR)-1-benzhydryl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
SMILESO=C1CCC[C@@H]2[C@H]1CCN2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO/c23-20-13-7-12-19-18(20)14-15-22(19)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19,21H,7,12-15H2/t18-,19-/m1/s1
InChIKeyQZETWDIWXILXJO-RTBURBONSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-benzhydryl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one?
The IUPAC name of (3aR,7aR)-1-benzhydryl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one (CID 178143439) is (3aR,7aR)-1-benzhydryl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one.
What is the SMILES notation for (3aR,7aR)-1-benzhydryl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one?
The canonical SMILES for (3aR,7aR)-1-benzhydryl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one is O=C1CCC[C@@H]2[C@H]1CCN2C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aR,7aR)-1-benzhydryl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one?
The InChIKey is QZETWDIWXILXJO-RTBURBONSA-N. The full InChI is InChI=1S/C21H23NO/c23-20-13-7-12-19-18(20)14-15-22(19)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19,21H,7,12-15H2/t18-,19-/m1/s1.
What are the key properties of (3aR,7aR)-1-benzhydryl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one?
(3aR,7aR)-1-benzhydryl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one has a molecular weight of 305.42 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-benzhydryl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one is sourced from PubChem (CID 178143439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).