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

C32H35N3O6 — CID 122600749

IUPAC(6S)-6-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
SMILESCOCCOc1ccc(C[C@H]2CN(C(=O)c3cc4cc(OC)ccc4[nH]3)CC(=O)N2Cc2cccc(OC)c2)cc1
InChIInChI=1S/C32H35N3O6/c1-38-13-14-41-26-9-7-22(8-10-26)15-25-20-34(21-31(36)35(25)19-23-5-4-6-27(16-23)39-2)32(37)30-18-24-17-28(40-3)11-12-29(24)33-30/h4-12,16-18,25,33H,13-15,19-21H2,1-3H3/t25-/m0/s1
InChIKeyIURMIWMFODOFPJ-VWLOTQADSA-N
MW557.65 g/mol
LogP4.31
Rot. Bonds11

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

(6S)-6-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one (PubChem CID 122600749) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is (6S)-6-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
PubChem CID122600749
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC Name(6S)-6-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
SMILESCOCCOc1ccc(C[C@H]2CN(C(=O)c3cc4cc(OC)ccc4[nH]3)CC(=O)N2Cc2cccc(OC)c2)cc1
InChIInChI=1S/C32H35N3O6/c1-38-13-14-41-26-9-7-22(8-10-26)15-25-20-34(21-31(36)35(25)19-23-5-4-6-27(16-23)39-2)32(37)30-18-24-17-28(40-3)11-12-29(24)33-30/h4-12,16-18,25,33H,13-15,19-21H2,1-3H3/t25-/m0/s1
InChIKeyIURMIWMFODOFPJ-VWLOTQADSA-N
XLogP4.31
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The IUPAC name of (6S)-6-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one (CID 122600749) is (6S)-6-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one is COCCOc1ccc(C[C@H]2CN(C(=O)c3cc4cc(OC)ccc4[nH]3)CC(=O)N2Cc2cccc(OC)c2)cc1.
What is the InChIKey of (6S)-6-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The InChIKey is IURMIWMFODOFPJ-VWLOTQADSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-38-13-14-41-26-9-7-22(8-10-26)15-25-20-34(21-31(36)35(25)19-23-5-4-6-27(16-23)39-2)32(37)30-18-24-17-28(40-3)11-12-29(24)33-30/h4-12,16-18,25,33H,13-15,19-21H2,1-3H3/t25-/m0/s1.
What are the key properties of (6S)-6-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
(6S)-6-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one has a molecular weight of 557.65 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 122600749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).