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

C31H33N3O4 — CID 122600718

IUPAC(6S)-6-benzyl-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOCCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(C)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C31H33N3O4/c1-22-11-12-28-25(15-22)18-29(32-28)31(36)33-20-26(16-23-7-4-3-5-8-23)34(30(35)21-33)19-24-9-6-10-27(17-24)38-14-13-37-2/h3-12,15,17-18,26,32H,13-14,16,19-21H2,1-2H3/t26-/m0/s1
InChIKeyQGEWKXAKBJWCJI-SANMLTNESA-N
MW511.62 g/mol
LogP4.60
Rot. Bonds9

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

(6S)-6-benzyl-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600718) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600718
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Name(6S)-6-benzyl-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOCCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(C)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C31H33N3O4/c1-22-11-12-28-25(15-22)18-29(32-28)31(36)33-20-26(16-23-7-4-3-5-8-23)34(30(35)21-33)19-24-9-6-10-27(17-24)38-14-13-37-2/h3-12,15,17-18,26,32H,13-14,16,19-21H2,1-2H3/t26-/m0/s1
InChIKeyQGEWKXAKBJWCJI-SANMLTNESA-N
XLogP4.60
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one (CID 122600718) is (6S)-6-benzyl-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one is COCCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(C)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of (6S)-6-benzyl-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is QGEWKXAKBJWCJI-SANMLTNESA-N. The full InChI is InChI=1S/C31H33N3O4/c1-22-11-12-28-25(15-22)18-29(32-28)31(36)33-20-26(16-23-7-4-3-5-8-23)34(30(35)21-33)19-24-9-6-10-27(17-24)38-14-13-37-2/h3-12,15,17-18,26,32H,13-14,16,19-21H2,1-2H3/t26-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-6-benzyl-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 511.62 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).