(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(hydroxymethyl)phenyl]methyl]piperazin-2-one

C31H31N3O3 — CID 155552793

IUPAC(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(hydroxymethyl)phenyl]methyl]piperazin-2-one
SMILESO=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2cccc(CO)c2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C31H31N3O3/c35-20-23-8-4-7-22(13-23)17-34-27(14-21-5-2-1-3-6-21)18-33(19-30(34)36)31(37)29-16-26-15-25(24-9-10-24)11-12-28(26)32-29/h1-8,11-13,15-16,24,27,32,35H,9-10,14,17-20H2/t27-/m0/s1
InChIKeyBOQCDNGCJCFZCW-MHZLTWQESA-N
MW493.61 g/mol
LogP4.63
Rot. Bonds7

About (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(hydroxymethyl)phenyl]methyl]piperazin-2-one

(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(hydroxymethyl)phenyl]methyl]piperazin-2-one (PubChem CID 155552793) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(hydroxymethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(hydroxymethyl)phenyl]methyl]piperazin-2-one
PubChem CID155552793
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(hydroxymethyl)phenyl]methyl]piperazin-2-one
SMILESO=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2cccc(CO)c2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C31H31N3O3/c35-20-23-8-4-7-22(13-23)17-34-27(14-21-5-2-1-3-6-21)18-33(19-30(34)36)31(37)29-16-26-15-25(24-9-10-24)11-12-28(26)32-29/h1-8,11-13,15-16,24,27,32,35H,9-10,14,17-20H2/t27-/m0/s1
InChIKeyBOQCDNGCJCFZCW-MHZLTWQESA-N
XLogP4.63
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(hydroxymethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(hydroxymethyl)phenyl]methyl]piperazin-2-one (CID 155552793) is (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(hydroxymethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(hydroxymethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(hydroxymethyl)phenyl]methyl]piperazin-2-one is O=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2cccc(CO)c2)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(hydroxymethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is BOQCDNGCJCFZCW-MHZLTWQESA-N. The full InChI is InChI=1S/C31H31N3O3/c35-20-23-8-4-7-22(13-23)17-34-27(14-21-5-2-1-3-6-21)18-33(19-30(34)36)31(37)29-16-26-15-25(24-9-10-24)11-12-28(26)32-29/h1-8,11-13,15-16,24,27,32,35H,9-10,14,17-20H2/t27-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(hydroxymethyl)phenyl]methyl]piperazin-2-one?
(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(hydroxymethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 493.61 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(hydroxymethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 155552793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).