N-[1-(benzylamino)-3-phenylpropan-2-yl]-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide

C31H37N3O3S — CID 10186834

IUPACN-[1-(benzylamino)-3-phenylpropan-2-yl]-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide
SMILESCS(=O)(=O)N1CC2(CCC(C(=O)NC(CNCc3ccccc3)Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C31H37N3O3S/c1-38(36,37)34-23-31(28-14-8-9-15-29(28)34)18-16-26(17-19-31)30(35)33-27(20-24-10-4-2-5-11-24)22-32-21-25-12-6-3-7-13-25/h2-15,26-27,32H,16-23H2,1H3,(H,33,35)
InChIKeyDXMJPORQGGNJOY-UHFFFAOYSA-N
MW531.72 g/mol
LogP4.41
Rot. Bonds9

About N-[1-(benzylamino)-3-phenylpropan-2-yl]-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide

N-[1-(benzylamino)-3-phenylpropan-2-yl]-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide (PubChem CID 10186834) has the molecular formula C31H37N3O3S and a molecular weight of 531.72 g/mol. Its IUPAC name is N-[1-(benzylamino)-3-phenylpropan-2-yl]-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide.

Molecular Properties

Compound NameN-[1-(benzylamino)-3-phenylpropan-2-yl]-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide
PubChem CID10186834
Molecular FormulaC31H37N3O3S
Molecular Weight531.72 g/mol
Exact Mass531.26
IUPAC NameN-[1-(benzylamino)-3-phenylpropan-2-yl]-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide
SMILESCS(=O)(=O)N1CC2(CCC(C(=O)NC(CNCc3ccccc3)Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C31H37N3O3S/c1-38(36,37)34-23-31(28-14-8-9-15-29(28)34)18-16-26(17-19-31)30(35)33-27(20-24-10-4-2-5-11-24)22-32-21-25-12-6-3-7-13-25/h2-15,26-27,32H,16-23H2,1H3,(H,33,35)
InChIKeyDXMJPORQGGNJOY-UHFFFAOYSA-N
XLogP4.41
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.72
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzylamino)-3-phenylpropan-2-yl]-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide?
The IUPAC name of N-[1-(benzylamino)-3-phenylpropan-2-yl]-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide (CID 10186834) is N-[1-(benzylamino)-3-phenylpropan-2-yl]-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide.
What is the SMILES notation for N-[1-(benzylamino)-3-phenylpropan-2-yl]-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide?
The canonical SMILES for N-[1-(benzylamino)-3-phenylpropan-2-yl]-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide is CS(=O)(=O)N1CC2(CCC(C(=O)NC(CNCc3ccccc3)Cc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of N-[1-(benzylamino)-3-phenylpropan-2-yl]-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide?
The InChIKey is DXMJPORQGGNJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3S/c1-38(36,37)34-23-31(28-14-8-9-15-29(28)34)18-16-26(17-19-31)30(35)33-27(20-24-10-4-2-5-11-24)22-32-21-25-12-6-3-7-13-25/h2-15,26-27,32H,16-23H2,1H3,(H,33,35).
What are the key properties of N-[1-(benzylamino)-3-phenylpropan-2-yl]-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide?
N-[1-(benzylamino)-3-phenylpropan-2-yl]-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide has a molecular weight of 531.72 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzylamino)-3-phenylpropan-2-yl]-1-methylsulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-carboxamide is sourced from PubChem (CID 10186834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).