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

C31H32N4O4 — CID 155510372

IUPAC3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C(=O)N(C)C)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C31H32N4O4/c1-33(2)30(37)23-11-7-10-22(14-23)18-35-25(15-21-8-5-4-6-9-21)19-34(20-29(35)36)31(38)28-17-24-16-26(39-3)12-13-27(24)32-28/h4-14,16-17,25,32H,15,18-20H2,1-3H3/t25-/m0/s1
InChIKeyWJKDELQUFHNKBU-VWLOTQADSA-N
MW524.62 g/mol
LogP3.97
Rot. Bonds7

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

3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N,N-dimethylbenzamide (PubChem CID 155510372) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N,N-dimethylbenzamide
PubChem CID155510372
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Name3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C(=O)N(C)C)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C31H32N4O4/c1-33(2)30(37)23-11-7-10-22(14-23)18-35-25(15-21-8-5-4-6-9-21)19-34(20-29(35)36)31(38)28-17-24-16-26(39-3)12-13-27(24)32-28/h4-14,16-17,25,32H,15,18-20H2,1-3H3/t25-/m0/s1
InChIKeyWJKDELQUFHNKBU-VWLOTQADSA-N
XLogP3.97
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.97
H-Bond Donors ≤ 51
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]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N,N-dimethylbenzamide (CID 155510372) is 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N,N-dimethylbenzamide is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(C(=O)N(C)C)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]-N,N-dimethylbenzamide?
The InChIKey is WJKDELQUFHNKBU-VWLOTQADSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-33(2)30(37)23-11-7-10-22(14-23)18-35-25(15-21-8-5-4-6-9-21)19-34(20-29(35)36)31(38)28-17-24-16-26(39-3)12-13-27(24)32-28/h4-14,16-17,25,32H,15,18-20H2,1-3H3/t25-/m0/s1.
What are the key properties of 3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N,N-dimethylbenzamide?
3-[[(2S)-2-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-oxopiperazin-1-yl]methyl]-N,N-dimethylbenzamide has a molecular weight of 524.62 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 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]-N,N-dimethylbenzamide is sourced from PubChem (CID 155510372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).