(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'}

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

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Related Compounds

Asp-9521
CID 25210792
2,3,4,9-Tetrahydro-6-methoxy-1H-pyrido(3,4-b)indol-1-one
CID 87372
Piperazine, 1-((5-methoxyindol-2-yl)carbonyl)-4-methyl-
CID 206876
[4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium
CID 446978
N-(1-Isopropylpiperidin-4-YL)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide
CID 6540267
3-{5-[2-(4-acetylpiperazin-1-yl)ethoxy]-1H-indol-2-yl}-1,2-dihydroquinolin-2-one
CID 5329373
5-(benzyloxy)-N,1-bis[(3-carbamimidoylphenyl)methyl]-1H-indole-2-carboxamide
CID 10907552
PPAR|A modulator-1
CID 71075641
N-(2-methoxybenzyl)-5-((R)-2-((R)-2-hydroxy-2-(4-hydroxy-3-(hydroxymethyl)phenyl)ethylamino)propyl)-1H-indole-2-carboxamide
CID 9957764
3-{4-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid amide
CID 9978693
N-(3-methoxyphenethyl)-5-((R)-2-((R)-2-hydroxy-2-(4-hydroxy-3-(hydroxymethyl)phenyl)ethylamino)propyl)-1H-indole-2-carboxamide
CID 10006800
5-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 10071413

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).