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

C33H33N3O4 — CID 122600439

IUPAC(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(oxetan-3-yloxy)phenyl]methyl]piperazin-2-one
SMILESO=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2cccc(OC3COC3)c2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C33H33N3O4/c37-32-19-35(33(38)31-16-26-15-25(24-9-10-24)11-12-30(26)34-31)18-27(13-22-5-2-1-3-6-22)36(32)17-23-7-4-8-28(14-23)40-29-20-39-21-29/h1-8,11-12,14-16,24,27,29,34H,9-10,13,17-21H2/t27-/m0/s1
InChIKeyNOASHCCODAUALK-MHZLTWQESA-N
MW535.64 g/mol
LogP4.92
Rot. Bonds8

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

(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(oxetan-3-yloxy)phenyl]methyl]piperazin-2-one (PubChem CID 122600439) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(oxetan-3-yloxy)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(oxetan-3-yloxy)phenyl]methyl]piperazin-2-one
PubChem CID122600439
Molecular FormulaC33H33N3O4
Molecular Weight535.64 g/mol
Exact Mass535.25
IUPAC Name(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(oxetan-3-yloxy)phenyl]methyl]piperazin-2-one
SMILESO=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2cccc(OC3COC3)c2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C33H33N3O4/c37-32-19-35(33(38)31-16-26-15-25(24-9-10-24)11-12-30(26)34-31)18-27(13-22-5-2-1-3-6-22)36(32)17-23-7-4-8-28(14-23)40-29-20-39-21-29/h1-8,11-12,14-16,24,27,29,34H,9-10,13,17-21H2/t27-/m0/s1
InChIKeyNOASHCCODAUALK-MHZLTWQESA-N
XLogP4.92
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(oxetan-3-yloxy)phenyl]methyl]piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(oxetan-3-yloxy)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(oxetan-3-yloxy)phenyl]methyl]piperazin-2-one (CID 122600439) is (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(oxetan-3-yloxy)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(oxetan-3-yloxy)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(oxetan-3-yloxy)phenyl]methyl]piperazin-2-one is O=C(c1cc2cc(C3CC3)ccc2[nH]1)N1CC(=O)N(Cc2cccc(OC3COC3)c2)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(oxetan-3-yloxy)phenyl]methyl]piperazin-2-one?
The InChIKey is NOASHCCODAUALK-MHZLTWQESA-N. The full InChI is InChI=1S/C33H33N3O4/c37-32-19-35(33(38)31-16-26-15-25(24-9-10-24)11-12-30(26)34-31)18-27(13-22-5-2-1-3-6-22)36(32)17-23-7-4-8-28(14-23)40-29-20-39-21-29/h1-8,11-12,14-16,24,27,29,34H,9-10,13,17-21H2/t27-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(oxetan-3-yloxy)phenyl]methyl]piperazin-2-one?
(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(oxetan-3-yloxy)phenyl]methyl]piperazin-2-one has a molecular weight of 535.64 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(oxetan-3-yloxy)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 122600439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).