3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzamide

C29H28N4O4 — CID 122600604

IUPAC3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzamide
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C(N)=O)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C29H28N4O4/c1-37-24-10-11-25-22(14-24)15-26(31-25)29(36)32-17-23(13-19-6-3-2-4-7-19)33(27(34)18-32)16-20-8-5-9-21(12-20)28(30)35/h2-12,14-15,23,31H,13,16-18H2,1H3,(H2,30,35)/t23-/m0/s1
InChIKeyLWCIVEZCRCBRKV-QHCPKHFHSA-N
MW496.57 g/mol
LogP3.37
Rot. Bonds7

About 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzamide

3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzamide (PubChem CID 122600604) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzamide
PubChem CID122600604
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzamide
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C(N)=O)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C29H28N4O4/c1-37-24-10-11-25-22(14-24)15-26(31-25)29(36)32-17-23(13-19-6-3-2-4-7-19)33(27(34)18-32)16-20-8-5-9-21(12-20)28(30)35/h2-12,14-15,23,31H,13,16-18H2,1H3,(H2,30,35)/t23-/m0/s1
InChIKeyLWCIVEZCRCBRKV-QHCPKHFHSA-N
XLogP3.37
TPSA108.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzamide?
The IUPAC name of 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzamide (CID 122600604) is 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzamide?
The canonical SMILES for 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzamide is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C(N)=O)c4)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzamide?
The InChIKey is LWCIVEZCRCBRKV-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-37-24-10-11-25-22(14-24)15-26(31-25)29(36)32-17-23(13-19-6-3-2-4-7-19)33(27(34)18-32)16-20-8-5-9-21(12-20)28(30)35/h2-12,14-15,23,31H,13,16-18H2,1H3,(H2,30,35)/t23-/m0/s1.
What are the key properties of 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzamide?
3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzamide has a molecular weight of 496.57 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 122600604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).