N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-3-phenylpropanamide

C36H36N2O3 — CID 56947251

IUPACN-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)N[C@H]1[C@H](OCc2ccccc2)CCC[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C36H36N2O3/c39-33(23-22-27-13-4-1-5-14-27)37-34-32(41-26-29-17-8-3-9-18-29)21-12-24-36(34)30-19-10-11-20-31(30)38(35(36)40)25-28-15-6-2-7-16-28/h1-11,13-20,32,34H,12,21-26H2,(H,37,39)/t32-,34+,36+/m1/s1
InChIKeySBNYHJNGWJXWCS-YFKWQYMLSA-N
MW544.70 g/mol
LogP6.36
Rot. Bonds9

About N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-3-phenylpropanamide

N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-3-phenylpropanamide (PubChem CID 56947251) has the molecular formula C36H36N2O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-3-phenylpropanamide
PubChem CID56947251
Molecular FormulaC36H36N2O3
Molecular Weight544.70 g/mol
Exact Mass544.27
IUPAC NameN-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)N[C@H]1[C@H](OCc2ccccc2)CCC[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C36H36N2O3/c39-33(23-22-27-13-4-1-5-14-27)37-34-32(41-26-29-17-8-3-9-18-29)21-12-24-36(34)30-19-10-11-20-31(30)38(35(36)40)25-28-15-6-2-7-16-28/h1-11,13-20,32,34H,12,21-26H2,(H,37,39)/t32-,34+,36+/m1/s1
InChIKeySBNYHJNGWJXWCS-YFKWQYMLSA-N
XLogP6.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-3-phenylpropanamide?
The IUPAC name of N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-3-phenylpropanamide (CID 56947251) is N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-3-phenylpropanamide?
The canonical SMILES for N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-3-phenylpropanamide is O=C(CCc1ccccc1)N[C@H]1[C@H](OCc2ccccc2)CCC[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-3-phenylpropanamide?
The InChIKey is SBNYHJNGWJXWCS-YFKWQYMLSA-N. The full InChI is InChI=1S/C36H36N2O3/c39-33(23-22-27-13-4-1-5-14-27)37-34-32(41-26-29-17-8-3-9-18-29)21-12-24-36(34)30-19-10-11-20-31(30)38(35(36)40)25-28-15-6-2-7-16-28/h1-11,13-20,32,34H,12,21-26H2,(H,37,39)/t32-,34+,36+/m1/s1.
What are the key properties of N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-3-phenylpropanamide?
N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-3-phenylpropanamide has a molecular weight of 544.70 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-3-phenylpropanamide is sourced from PubChem (CID 56947251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).