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

C30H29N3O5 — CID 122600751

IUPACmethyl 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C30H29N3O5/c1-37-25-11-12-26-23(15-25)16-27(31-26)29(35)32-18-24(14-20-7-4-3-5-8-20)33(28(34)19-32)17-21-9-6-10-22(13-21)30(36)38-2/h3-13,15-16,24,31H,14,17-19H2,1-2H3/t24-/m0/s1
InChIKeyLCBAYTZZPJXFLJ-DEOSSOPVSA-N
MW511.58 g/mol
LogP4.06
Rot. Bonds7

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

methyl 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoate (PubChem CID 122600751) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoate
PubChem CID122600751
Molecular FormulaC30H29N3O5
Molecular Weight511.58 g/mol
Exact Mass511.21
IUPAC Namemethyl 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C30H29N3O5/c1-37-25-11-12-26-23(15-25)16-27(31-26)29(35)32-18-24(14-20-7-4-3-5-8-20)33(28(34)19-32)17-21-9-6-10-22(13-21)30(36)38-2/h3-13,15-16,24,31H,14,17-19H2,1-2H3/t24-/m0/s1
InChIKeyLCBAYTZZPJXFLJ-DEOSSOPVSA-N
XLogP4.06
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoate (CID 122600751) is methyl 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of methyl 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoate?
The InChIKey is LCBAYTZZPJXFLJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-37-25-11-12-26-23(15-25)16-27(31-26)29(35)32-18-24(14-20-7-4-3-5-8-20)33(28(34)19-32)17-21-9-6-10-22(13-21)30(36)38-2/h3-13,15-16,24,31H,14,17-19H2,1-2H3/t24-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoate?
methyl 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoate has a molecular weight of 511.58 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 122600751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).