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

C28H27N3O3 — CID 122600810

IUPAC(6S)-6-benzyl-1-[(3-hydroxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
SMILESCc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(O)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C28H27N3O3/c1-19-10-11-25-22(12-19)15-26(29-25)28(34)30-17-23(13-20-6-3-2-4-7-20)31(27(33)18-30)16-21-8-5-9-24(32)14-21/h2-12,14-15,23,29,32H,13,16-18H2,1H3/t23-/m0/s1
InChIKeyHOQCYQOMABOIKU-QHCPKHFHSA-N
MW453.54 g/mol
LogP4.28
Rot. Bonds5

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

(6S)-6-benzyl-1-[(3-hydroxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600810) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[(3-hydroxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[(3-hydroxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600810
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name(6S)-6-benzyl-1-[(3-hydroxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
SMILESCc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(O)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C28H27N3O3/c1-19-10-11-25-22(12-19)15-26(29-25)28(34)30-17-23(13-20-6-3-2-4-7-20)31(27(33)18-30)16-21-8-5-9-24(32)14-21/h2-12,14-15,23,29,32H,13,16-18H2,1H3/t23-/m0/s1
InChIKeyHOQCYQOMABOIKU-QHCPKHFHSA-N
XLogP4.28
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(6S)-6-[(4-hydroxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 122589546
(6S)-6-(cyclohexylmethyl)-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
CID 122600924
(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one
CID 122600756
2-[[(2R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-2-yl]methyl]isoindole-1,3-dione
CID 155515591
(6S)-1-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600652
(6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600462
(6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one
CID 122600546
(5-methyl-1H-indol-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 3403714
(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methylpyridine-3-carbonyl)piperazin-2-one
CID 122600835
(5-methyl-1H-indol-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 122434949
(5-methyl-1H-indol-2-yl)-morpholin-4-ylmethanone
CID 4210929
4-(1H-indole-2-carbonyl)-1-(2-phenylethyl)piperazin-2-one
CID 29259304

Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-[(3-hydroxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-[(3-hydroxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one (CID 122600810) is (6S)-6-benzyl-1-[(3-hydroxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-[(3-hydroxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-[(3-hydroxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one is Cc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(O)c4)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-1-[(3-hydroxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is HOQCYQOMABOIKU-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-19-10-11-25-22(12-19)15-26(29-25)28(34)30-17-23(13-20-6-3-2-4-7-20)31(27(33)18-30)16-21-8-5-9-24(32)14-21/h2-12,14-15,23,29,32H,13,16-18H2,1H3/t23-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[(3-hydroxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-6-benzyl-1-[(3-hydroxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 453.54 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-[(3-hydroxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).