(3S,4'R,6'R)-1-benzyl-4'-(benzylamino)-6'-propylspiro[indole-3,2'-oxane]-2-one

C29H32N2O2 — CID 134153425

IUPAC(3S,4'R,6'R)-1-benzyl-4'-(benzylamino)-6'-propylspiro[indole-3,2'-oxane]-2-one
SMILESCCC[C@@H]1C[C@@H](NCc2ccccc2)C[C@@]2(O1)C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C29H32N2O2/c1-2-11-25-18-24(30-20-22-12-5-3-6-13-22)19-29(33-25)26-16-9-10-17-27(26)31(28(29)32)21-23-14-7-4-8-15-23/h3-10,12-17,24-25,30H,2,11,18-21H2,1H3/t24-,25-,29+/m1/s1
InChIKeySNUNOEILOVKZKM-MIHVYDCKSA-N
MW440.59 g/mol
LogP5.57
Rot. Bonds7

About (3S,4'R,6'R)-1-benzyl-4'-(benzylamino)-6'-propylspiro[indole-3,2'-oxane]-2-one

(3S,4'R,6'R)-1-benzyl-4'-(benzylamino)-6'-propylspiro[indole-3,2'-oxane]-2-one (PubChem CID 134153425) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is (3S,4'R,6'R)-1-benzyl-4'-(benzylamino)-6'-propylspiro[indole-3,2'-oxane]-2-one.

Molecular Properties

Compound Name(3S,4'R,6'R)-1-benzyl-4'-(benzylamino)-6'-propylspiro[indole-3,2'-oxane]-2-one
PubChem CID134153425
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name(3S,4'R,6'R)-1-benzyl-4'-(benzylamino)-6'-propylspiro[indole-3,2'-oxane]-2-one
SMILESCCC[C@@H]1C[C@@H](NCc2ccccc2)C[C@@]2(O1)C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C29H32N2O2/c1-2-11-25-18-24(30-20-22-12-5-3-6-13-22)19-29(33-25)26-16-9-10-17-27(26)31(28(29)32)21-23-14-7-4-8-15-23/h3-10,12-17,24-25,30H,2,11,18-21H2,1H3/t24-,25-,29+/m1/s1
InChIKeySNUNOEILOVKZKM-MIHVYDCKSA-N
XLogP5.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4'R,6'R)-1-benzyl-4'-(benzylamino)-6'-propylspiro[indole-3,2'-oxane]-2-one?
The IUPAC name of (3S,4'R,6'R)-1-benzyl-4'-(benzylamino)-6'-propylspiro[indole-3,2'-oxane]-2-one (CID 134153425) is (3S,4'R,6'R)-1-benzyl-4'-(benzylamino)-6'-propylspiro[indole-3,2'-oxane]-2-one.
What is the SMILES notation for (3S,4'R,6'R)-1-benzyl-4'-(benzylamino)-6'-propylspiro[indole-3,2'-oxane]-2-one?
The canonical SMILES for (3S,4'R,6'R)-1-benzyl-4'-(benzylamino)-6'-propylspiro[indole-3,2'-oxane]-2-one is CCC[C@@H]1C[C@@H](NCc2ccccc2)C[C@@]2(O1)C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of (3S,4'R,6'R)-1-benzyl-4'-(benzylamino)-6'-propylspiro[indole-3,2'-oxane]-2-one?
The InChIKey is SNUNOEILOVKZKM-MIHVYDCKSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-2-11-25-18-24(30-20-22-12-5-3-6-13-22)19-29(33-25)26-16-9-10-17-27(26)31(28(29)32)21-23-14-7-4-8-15-23/h3-10,12-17,24-25,30H,2,11,18-21H2,1H3/t24-,25-,29+/m1/s1.
What are the key properties of (3S,4'R,6'R)-1-benzyl-4'-(benzylamino)-6'-propylspiro[indole-3,2'-oxane]-2-one?
(3S,4'R,6'R)-1-benzyl-4'-(benzylamino)-6'-propylspiro[indole-3,2'-oxane]-2-one has a molecular weight of 440.59 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'R,6'R)-1-benzyl-4'-(benzylamino)-6'-propylspiro[indole-3,2'-oxane]-2-one is sourced from PubChem (CID 134153425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).