1-(4-cyclohexylpiperazin-4-ium-1-yl)-2-(1-methylindol-3-yl)ethanone

C21H30N3O+ — CID 3634563

IUPAC1-(4-cyclohexylpiperazin-4-ium-1-yl)-2-(1-methylindol-3-yl)ethanone
SMILESCn1cc(CC(=O)N2CC[NH+](C3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C21H29N3O/c1-22-16-17(19-9-5-6-10-20(19)22)15-21(25)24-13-11-23(12-14-24)18-7-3-2-4-8-18/h5-6,9-10,16,18H,2-4,7-8,11-15H2,1H3/p+1
InChIKeyYWTZCQSHPSOLEA-UHFFFAOYSA-O
MW340.49 g/mol
LogP1.78
Rot. Bonds3

About 1-(4-cyclohexylpiperazin-4-ium-1-yl)-2-(1-methylindol-3-yl)ethanone

1-(4-cyclohexylpiperazin-4-ium-1-yl)-2-(1-methylindol-3-yl)ethanone (PubChem CID 3634563) has the molecular formula C21H30N3O+ and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-(4-cyclohexylpiperazin-4-ium-1-yl)-2-(1-methylindol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-cyclohexylpiperazin-4-ium-1-yl)-2-(1-methylindol-3-yl)ethanone
PubChem CID3634563
Molecular FormulaC21H30N3O+
Molecular Weight340.49 g/mol
Exact Mass340.24
IUPAC Name1-(4-cyclohexylpiperazin-4-ium-1-yl)-2-(1-methylindol-3-yl)ethanone
SMILESCn1cc(CC(=O)N2CC[NH+](C3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C21H29N3O/c1-22-16-17(19-9-5-6-10-20(19)22)15-21(25)24-13-11-23(12-14-24)18-7-3-2-4-8-18/h5-6,9-10,16,18H,2-4,7-8,11-15H2,1H3/p+1
InChIKeyYWTZCQSHPSOLEA-UHFFFAOYSA-O
XLogP1.78
TPSA29.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-hydroxypiperidin-1-yl)-2-(1-methylindol-3-yl)ethanone
CID 96668513
1-(4-cycloheptylpiperazin-4-ium-1-yl)-2-phenylethanone
CID 4743044
1-[4-[2-(1-methylindol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799894
2-(1-methylindol-3-yl)-1-piperazin-1-ylethanone
CID 82120795
2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone
CID 129409350
3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110809561
2-(1-methylindol-3-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 70783175
2-(1-methylindol-3-yl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95294044
3-[(3R)-1-[2-(1-methylindol-3-yl)acetyl]piperidin-3-yl]propanoic acid
CID 124697845
4-(fluoromethyl)-1-[1-[2-(1-methylindol-3-yl)acetyl]piperidin-4-yl]pyrrolidin-2-one
CID 126899702
N,N-dimethyl-4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepane-1-sulfonamide
CID 139599568
1-[1-[2-(1-methylindol-3-yl)acetyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121153975

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylpiperazin-4-ium-1-yl)-2-(1-methylindol-3-yl)ethanone?
The IUPAC name of 1-(4-cyclohexylpiperazin-4-ium-1-yl)-2-(1-methylindol-3-yl)ethanone (CID 3634563) is 1-(4-cyclohexylpiperazin-4-ium-1-yl)-2-(1-methylindol-3-yl)ethanone.
What is the SMILES notation for 1-(4-cyclohexylpiperazin-4-ium-1-yl)-2-(1-methylindol-3-yl)ethanone?
The canonical SMILES for 1-(4-cyclohexylpiperazin-4-ium-1-yl)-2-(1-methylindol-3-yl)ethanone is Cn1cc(CC(=O)N2CC[NH+](C3CCCCC3)CC2)c2ccccc21.
What is the InChIKey of 1-(4-cyclohexylpiperazin-4-ium-1-yl)-2-(1-methylindol-3-yl)ethanone?
The InChIKey is YWTZCQSHPSOLEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N3O/c1-22-16-17(19-9-5-6-10-20(19)22)15-21(25)24-13-11-23(12-14-24)18-7-3-2-4-8-18/h5-6,9-10,16,18H,2-4,7-8,11-15H2,1H3/p+1.
What are the key properties of 1-(4-cyclohexylpiperazin-4-ium-1-yl)-2-(1-methylindol-3-yl)ethanone?
1-(4-cyclohexylpiperazin-4-ium-1-yl)-2-(1-methylindol-3-yl)ethanone has a molecular weight of 340.49 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylpiperazin-4-ium-1-yl)-2-(1-methylindol-3-yl)ethanone is sourced from PubChem (CID 3634563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).