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

C29H27N3O5 — CID 122589517

IUPAC3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoic acid
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C(=O)O)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C29H27N3O5/c1-37-24-10-11-25-22(14-24)15-26(30-25)28(34)31-17-23(13-19-6-3-2-4-7-19)32(27(33)18-31)16-20-8-5-9-21(12-20)29(35)36/h2-12,14-15,23,30H,13,16-18H2,1H3,(H,35,36)/t23-/m0/s1
InChIKeyDKUJQGXTABGOJS-QHCPKHFHSA-N
MW497.55 g/mol
LogP3.97
Rot. Bonds7

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

3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoic acid (PubChem CID 122589517) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoic acid
PubChem CID122589517
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoic acid
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C(=O)O)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C29H27N3O5/c1-37-24-10-11-25-22(14-24)15-26(30-25)28(34)31-17-23(13-19-6-3-2-4-7-19)32(27(33)18-31)16-20-8-5-9-21(12-20)29(35)36/h2-12,14-15,23,30H,13,16-18H2,1H3,(H,35,36)/t23-/m0/s1
InChIKeyDKUJQGXTABGOJS-QHCPKHFHSA-N
XLogP3.97
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.97
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]benzoic acid?
The IUPAC name of 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoic acid (CID 122589517) is 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoic acid is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C(=O)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]benzoic acid?
The InChIKey is DKUJQGXTABGOJS-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-37-24-10-11-25-22(14-24)15-26(30-25)28(34)31-17-23(13-19-6-3-2-4-7-19)32(27(33)18-31)16-20-8-5-9-21(12-20)29(35)36/h2-12,14-15,23,30H,13,16-18H2,1H3,(H,35,36)/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]benzoic acid?
3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoic acid has a molecular weight of 497.55 g/mol, XLogP of 3.97, 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]benzoic acid is sourced from PubChem (CID 122589517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).