2-[[(2R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-2-yl]methyl]isoindole-1,3-dione

C30H26N4O5 — CID 155515591

IUPAC2-[[(2R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-2-yl]methyl]isoindole-1,3-dione
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4C(=O)c5ccccc5C4=O)C3)cc2c1
InChIInChI=1S/C30H26N4O5/c1-39-22-11-12-25-20(13-22)14-26(31-25)30(38)32-16-21(33(27(35)18-32)15-19-7-3-2-4-8-19)17-34-28(36)23-9-5-6-10-24(23)29(34)37/h2-14,21,31H,15-18H2,1H3/t21-/m1/s1
InChIKeyCZCROQRCUZJMFC-OAQYLSRUSA-N
MW522.56 g/mol
LogP3.33
Rot. Bonds6

About 2-[[(2R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-2-yl]methyl]isoindole-1,3-dione

2-[[(2R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 155515591) has the molecular formula C30H26N4O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is 2-[[(2R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(2R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-2-yl]methyl]isoindole-1,3-dione
PubChem CID155515591
Molecular FormulaC30H26N4O5
Molecular Weight522.56 g/mol
Exact Mass522.19
IUPAC Name2-[[(2R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-2-yl]methyl]isoindole-1,3-dione
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4C(=O)c5ccccc5C4=O)C3)cc2c1
InChIInChI=1S/C30H26N4O5/c1-39-22-11-12-25-20(13-22)14-26(31-25)30(38)32-16-21(33(27(35)18-32)15-19-7-3-2-4-8-19)17-34-28(36)23-9-5-6-10-24(23)29(34)37/h2-14,21,31H,15-18H2,1H3/t21-/m1/s1
InChIKeyCZCROQRCUZJMFC-OAQYLSRUSA-N
XLogP3.33
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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)-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-1-[(3-hydroxyphenyl)methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
CID 122600810
(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-one
CID 122600756
1-(1H-indazol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one;toluene
CID 145164316
(6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 155534907
(6S)-1-benzyl-6-[[cyclohexyl(methyl)amino]methyl]-4-(4-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600442
2-[(3R,4S)-4-hydroxy-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetic acid
CID 154567698
(6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one
CID 122600866
(6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
CID 122600868

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(2R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-2-yl]methyl]isoindole-1,3-dione (CID 155515591) is 2-[[(2R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(2R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(2R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-2-yl]methyl]isoindole-1,3-dione is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4C(=O)c5ccccc5C4=O)C3)cc2c1.
What is the InChIKey of 2-[[(2R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is CZCROQRCUZJMFC-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H26N4O5/c1-39-22-11-12-25-20(13-22)14-26(31-25)30(38)32-16-21(33(27(35)18-32)15-19-7-3-2-4-8-19)17-34-28(36)23-9-5-6-10-24(23)29(34)37/h2-14,21,31H,15-18H2,1H3/t21-/m1/s1.
What are the key properties of 2-[[(2R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-2-yl]methyl]isoindole-1,3-dione?
2-[[(2R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 522.56 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 155515591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).