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

C31H34N2O3 — CID 102055106

IUPACN-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C31H34N2O3/c1-22(2)29(34)32-28-27(36-21-24-14-7-4-8-15-24)18-11-19-31(28)25-16-9-10-17-26(25)33(30(31)35)20-23-12-5-3-6-13-23/h3-10,12-17,22,27-28H,11,18-21H2,1-2H3,(H,32,34)/t27-,28+,31+/m1/s1
InChIKeyFTHMNMIJEIMLIG-XHWIWGEHSA-N
MW482.62 g/mol
LogP5.38
Rot. Bonds7

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

N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-2-methylpropanamide (PubChem CID 102055106) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-2-methylpropanamide
PubChem CID102055106
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC NameN-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C31H34N2O3/c1-22(2)29(34)32-28-27(36-21-24-14-7-4-8-15-24)18-11-19-31(28)25-16-9-10-17-26(25)33(30(31)35)20-23-12-5-3-6-13-23/h3-10,12-17,22,27-28H,11,18-21H2,1-2H3,(H,32,34)/t27-,28+,31+/m1/s1
InChIKeyFTHMNMIJEIMLIG-XHWIWGEHSA-N
XLogP5.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 55.38
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]-2-methylpropanamide?
The IUPAC name of N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-2-methylpropanamide (CID 102055106) is N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-2-methylpropanamide?
The canonical SMILES for N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-2-methylpropanamide is CC(C)C(=O)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]-2-methylpropanamide?
The InChIKey is FTHMNMIJEIMLIG-XHWIWGEHSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-22(2)29(34)32-28-27(36-21-24-14-7-4-8-15-24)18-11-19-31(28)25-16-9-10-17-26(25)33(30(31)35)20-23-12-5-3-6-13-23/h3-10,12-17,22,27-28H,11,18-21H2,1-2H3,(H,32,34)/t27-,28+,31+/m1/s1.
What are the key properties of N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-2-methylpropanamide?
N-[(1R,2S,6R)-1'-benzyl-2'-oxo-6-phenylmethoxyspiro[cyclohexane-2,3'-indole]-1-yl]-2-methylpropanamide has a molecular weight of 482.62 g/mol, XLogP of 5.38, 7 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]-2-methylpropanamide is sourced from PubChem (CID 102055106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).