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

C29H29N3O3 — CID 122600581

IUPAC(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C29H29N3O3/c1-20-7-6-10-22(13-20)17-32-24(14-21-8-4-3-5-9-21)18-31(19-28(32)33)29(34)27-16-23-15-25(35-2)11-12-26(23)30-27/h3-13,15-16,24,30H,14,17-19H2,1-2H3/t24-/m0/s1
InChIKeyRTLHYPJPHITMNR-DEOSSOPVSA-N
MW467.57 g/mol
LogP4.58
Rot. Bonds6

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

(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one (PubChem CID 122600581) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
PubChem CID122600581
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C29H29N3O3/c1-20-7-6-10-22(13-20)17-32-24(14-21-8-4-3-5-9-21)18-31(19-28(32)33)29(34)27-16-23-15-25(35-2)11-12-26(23)30-27/h3-13,15-16,24,30H,14,17-19H2,1-2H3/t24-/m0/s1
InChIKeyRTLHYPJPHITMNR-DEOSSOPVSA-N
XLogP4.58
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one (CID 122600581) is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C)c4)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one?
The InChIKey is RTLHYPJPHITMNR-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-20-7-6-10-22(13-20)17-32-24(14-21-8-4-3-5-9-21)18-31(19-28(32)33)29(34)27-16-23-15-25(35-2)11-12-26(23)30-27/h3-13,15-16,24,30H,14,17-19H2,1-2H3/t24-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one?
(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one has a molecular weight of 467.57 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 122600581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).