1-(5-methoxy-1H-indol-3-yl)-2-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]ethanone

C23H28N3O3+ — CID 6582366

IUPAC1-(5-methoxy-1H-indol-3-yl)-2-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]ethanone
SMILESCOc1cccc(N2CC[NH+](CC(=O)c3c[nH]c4ccc(OC)cc34)C[C@@H]2C)c1
InChIInChI=1S/C23H27N3O3/c1-16-14-25(9-10-26(16)17-5-4-6-18(11-17)28-2)15-23(27)21-13-24-22-8-7-19(29-3)12-20(21)22/h4-8,11-13,16,24H,9-10,14-15H2,1-3H3/p+1/t16-/m0/s1
InChIKeyFFOGHMHNHUPCKW-INIZCTEOSA-O
MW394.50 g/mol
LogP2.16
Rot. Bonds6

About 1-(5-methoxy-1H-indol-3-yl)-2-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]ethanone

1-(5-methoxy-1H-indol-3-yl)-2-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]ethanone (PubChem CID 6582366) has the molecular formula C23H28N3O3+ and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-(5-methoxy-1H-indol-3-yl)-2-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(5-methoxy-1H-indol-3-yl)-2-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]ethanone
PubChem CID6582366
Molecular FormulaC23H28N3O3+
Molecular Weight394.50 g/mol
Exact Mass394.21
IUPAC Name1-(5-methoxy-1H-indol-3-yl)-2-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]ethanone
SMILESCOc1cccc(N2CC[NH+](CC(=O)c3c[nH]c4ccc(OC)cc34)C[C@@H]2C)c1
InChIInChI=1S/C23H27N3O3/c1-16-14-25(9-10-26(16)17-5-4-6-18(11-17)28-2)15-23(27)21-13-24-22-8-7-19(29-3)12-20(21)22/h4-8,11-13,16,24H,9-10,14-15H2,1-3H3/p+1/t16-/m0/s1
InChIKeyFFOGHMHNHUPCKW-INIZCTEOSA-O
XLogP2.16
TPSA59.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(5-methoxy-1H-indol-3-yl)-2-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]ethanone with MolForge

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Related Compounds

2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl)-1-(5-methoxy-1H-indol-3-yl)ethanone
CID 7392149
1-(6-methoxy-1H-indol-3-yl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethanone
CID 7561918
1-(5-methoxy-1H-indol-3-yl)-2-(4-methylpiperidin-1-yl)ethanone
CID 663738
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-(5-methoxy-1H-indol-3-yl)ethanone
CID 929424
1-(5-methoxy-1H-indol-3-yl)-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione
CID 113208523
2-[4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone
CID 3772999
2-[[(1S)-2-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]isoindole-1,3-dione
CID 2012138
(5-methoxy-1H-indol-3-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 113206035
1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]ethanone
CID 3641786
1-(5-methoxy-1H-indol-3-yl)nonan-1-one
CID 65448551
4-chloro-1-(5-methoxy-1H-indol-3-yl)butan-1-one
CID 21469454
3-(5-methoxy-1H-indole-3-carbonyl)cyclopentane-1-carboxylic acid
CID 103551734

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-1H-indol-3-yl)-2-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(5-methoxy-1H-indol-3-yl)-2-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]ethanone (CID 6582366) is 1-(5-methoxy-1H-indol-3-yl)-2-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(5-methoxy-1H-indol-3-yl)-2-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(5-methoxy-1H-indol-3-yl)-2-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]ethanone is COc1cccc(N2CC[NH+](CC(=O)c3c[nH]c4ccc(OC)cc34)C[C@@H]2C)c1.
What is the InChIKey of 1-(5-methoxy-1H-indol-3-yl)-2-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]ethanone?
The InChIKey is FFOGHMHNHUPCKW-INIZCTEOSA-O. The full InChI is InChI=1S/C23H27N3O3/c1-16-14-25(9-10-26(16)17-5-4-6-18(11-17)28-2)15-23(27)21-13-24-22-8-7-19(29-3)12-20(21)22/h4-8,11-13,16,24H,9-10,14-15H2,1-3H3/p+1/t16-/m0/s1.
What are the key properties of 1-(5-methoxy-1H-indol-3-yl)-2-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]ethanone?
1-(5-methoxy-1H-indol-3-yl)-2-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]ethanone has a molecular weight of 394.50 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-1H-indol-3-yl)-2-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]ethanone is sourced from PubChem (CID 6582366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).