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

C33H34N4O4 — CID 122600555

IUPAC(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C(=O)N5CCCC5)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C33H34N4O4/c1-41-28-12-13-29-26(18-28)19-30(34-29)33(40)36-21-27(17-23-8-3-2-4-9-23)37(31(38)22-36)20-24-10-7-11-25(16-24)32(39)35-14-5-6-15-35/h2-4,7-13,16,18-19,27,34H,5-6,14-15,17,20-22H2,1H3/t27-/m0/s1
InChIKeyITIHXLMGSQBZMV-MHZLTWQESA-N
MW550.66 g/mol
LogP4.51
Rot. Bonds7

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

(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]piperazin-2-one (PubChem CID 122600555) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]piperazin-2-one
PubChem CID122600555
Molecular FormulaC33H34N4O4
Molecular Weight550.66 g/mol
Exact Mass550.26
IUPAC Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C(=O)N5CCCC5)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C33H34N4O4/c1-41-28-12-13-29-26(18-28)19-30(34-29)33(40)36-21-27(17-23-8-3-2-4-9-23)37(31(38)22-36)20-24-10-7-11-25(16-24)32(39)35-14-5-6-15-35/h2-4,7-13,16,18-19,27,34H,5-6,14-15,17,20-22H2,1H3/t27-/m0/s1
InChIKeyITIHXLMGSQBZMV-MHZLTWQESA-N
XLogP4.51
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(pyrrolidine-1-carbonyl)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-methoxy-1H-indole-2-carbonyl)-1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]piperazin-2-one (CID 122600555) is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C(=O)N5CCCC5)c4)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]piperazin-2-one?
The InChIKey is ITIHXLMGSQBZMV-MHZLTWQESA-N. The full InChI is InChI=1S/C33H34N4O4/c1-41-28-12-13-29-26(18-28)19-30(34-29)33(40)36-21-27(17-23-8-3-2-4-9-23)37(31(38)22-36)20-24-10-7-11-25(16-24)32(39)35-14-5-6-15-35/h2-4,7-13,16,18-19,27,34H,5-6,14-15,17,20-22H2,1H3/t27-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]piperazin-2-one?
(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]piperazin-2-one has a molecular weight of 550.66 g/mol, XLogP of 4.51, 7 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-methoxy-1H-indole-2-carbonyl)-1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 122600555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).