2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone

C23H29N3O2+2 — CID 7447854

IUPAC2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1ccc2[nH]c(C)c(C(=O)C[NH+]3CC[NH+](Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C23H27N3O2/c1-17-23(20-14-19(28-2)8-9-21(20)24-17)22(27)16-26-12-10-25(11-13-26)15-18-6-4-3-5-7-18/h3-9,14,24H,10-13,15-16H2,1-2H3/p+2
InChIKeySCUINYOXSQSCIN-UHFFFAOYSA-P
MW379.50 g/mol
LogP0.65
Rot. Bonds6

About 2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone

2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone (PubChem CID 7447854) has the molecular formula C23H29N3O2+2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
PubChem CID7447854
Molecular FormulaC23H29N3O2+2
Molecular Weight379.50 g/mol
Exact Mass379.22
IUPAC Name2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1ccc2[nH]c(C)c(C(=O)C[NH+]3CC[NH+](Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C23H27N3O2/c1-17-23(20-14-19(28-2)8-9-21(20)24-17)22(27)16-26-12-10-25(11-13-26)15-18-6-4-3-5-7-18/h3-9,14,24H,10-13,15-16H2,1-2H3/p+2
InChIKeySCUINYOXSQSCIN-UHFFFAOYSA-P
XLogP0.65
TPSA50.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone with MolForge

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Related Compounds

1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 604823
[2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoethyl]-dimethylazanium
CID 3714980
5-methoxy-2-methyl-1H-indole-3-carboxylate
CID 6919949
methyl 5-methoxy-2-methyl-1H-indole-3-carboxylate
CID 76852322
5-methoxy-N,N,2-trimethyl-1H-indole-3-carboxamide
CID 65335449
2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoacetyl chloride
CID 11218944
6-methoxy-2-methyl-3-(morpholin-4-ium-4-ylmethyl)-1H-quinolin-4-one
CID 4532113
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 951271
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanone chloride
CID 44659793
2-bromo-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-methylpropan-1-one
CID 69315136
2-hydroxy-2-methoxy-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 123676378
3-acetyl-6-methoxy-2-methyl-1H-quinolin-4-one
CID 139937848

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone (CID 7447854) is 2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone is COc1ccc2[nH]c(C)c(C(=O)C[NH+]3CC[NH+](Cc4ccccc4)CC3)c2c1.
What is the InChIKey of 2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is SCUINYOXSQSCIN-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H27N3O2/c1-17-23(20-14-19(28-2)8-9-21(20)24-17)22(27)16-26-12-10-25(11-13-26)15-18-6-4-3-5-7-18/h3-9,14,24H,10-13,15-16H2,1-2H3/p+2.
What are the key properties of 2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone?
2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 379.50 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 7447854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).