1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-indol-1-ylethanone

C27H28N3O+ — CID 7316989

IUPAC1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-indol-1-ylethanone
SMILESO=C(Cn1ccc2ccccc21)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H27N3O/c31-26(21-30-16-15-22-9-7-8-14-25(22)30)28-17-19-29(20-18-28)27(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-16,27H,17-21H2/p+1
InChIKeyYLWFIZLIYRHENV-UHFFFAOYSA-O
MW410.54 g/mol
LogP3.16
Rot. Bonds5

About 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-indol-1-ylethanone

1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-indol-1-ylethanone (PubChem CID 7316989) has the molecular formula C27H28N3O+ and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-indol-1-ylethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-indol-1-ylethanone
PubChem CID7316989
Molecular FormulaC27H28N3O+
Molecular Weight410.54 g/mol
Exact Mass410.22
IUPAC Name1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-indol-1-ylethanone
SMILESO=C(Cn1ccc2ccccc21)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H27N3O/c31-26(21-30-16-15-22-9-7-8-14-25(22)30)28-17-19-29(20-18-28)27(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-16,27H,17-21H2/p+1
InChIKeyYLWFIZLIYRHENV-UHFFFAOYSA-O
XLogP3.16
TPSA29.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-indol-1-yl-1-pyrrolidin-1-ylethanone
CID 5191246
2-indol-1-yl-1-thiomorpholin-4-ylethanone
CID 87040837
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone
CID 6988523
1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone
CID 56817791
3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate
CID 2051404
2-[4-(2-indol-1-ylacetyl)piperazin-1-yl]acetamide
CID 86822734
1-(2-indol-1-ylacetyl)piperidine-4-carbonitrile
CID 49061496
1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one
CID 7348933
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-indol-1-ylethanone
CID 39338416
2-indol-1-yl-1-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 98958440
2-indol-1-yl-1-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 98958441
N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-phenylacetamide
CID 7472809

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-indol-1-ylethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-indol-1-ylethanone (CID 7316989) is 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-indol-1-ylethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-indol-1-ylethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-indol-1-ylethanone is O=C(Cn1ccc2ccccc21)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-indol-1-ylethanone?
The InChIKey is YLWFIZLIYRHENV-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27N3O/c31-26(21-30-16-15-22-9-7-8-14-25(22)30)28-17-19-29(20-18-28)27(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-16,27H,17-21H2/p+1.
What are the key properties of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-indol-1-ylethanone?
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-indol-1-ylethanone has a molecular weight of 410.54 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-indol-1-ylethanone is sourced from PubChem (CID 7316989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).