1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indole-2,3-dione

C14H19N3O2+2 — CID 2166080

IUPAC1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indole-2,3-dione
SMILESC[NH+]1CC[NH+](CN2C(=O)C(=O)c3ccccc32)CC1
InChIInChI=1S/C14H17N3O2/c1-15-6-8-16(9-7-15)10-17-12-5-3-2-4-11(12)13(18)14(17)19/h2-5H,6-10H2,1H3/p+2
InChIKeyIKMDHAUGGJHNHD-UHFFFAOYSA-P
MW261.32 g/mol
LogP-2.41
Rot. Bonds2

About 1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indole-2,3-dione

1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indole-2,3-dione (PubChem CID 2166080) has the molecular formula C14H19N3O2+2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indole-2,3-dione
PubChem CID2166080
Molecular FormulaC14H19N3O2+2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indole-2,3-dione
SMILESC[NH+]1CC[NH+](CN2C(=O)C(=O)c3ccccc32)CC1
InChIInChI=1S/C14H17N3O2/c1-15-6-8-16(9-7-15)10-17-12-5-3-2-4-11(12)13(18)14(17)19/h2-5H,6-10H2,1H3/p+2
InChIKeyIKMDHAUGGJHNHD-UHFFFAOYSA-P
XLogP-2.41
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-2.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione
CID 7024887
4-[(2,3-dioxoindol-1-yl)methyl]piperazin-4-ium-1-carbaldehyde
CID 5164307
1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]indole-2,3-dione
CID 7911270
1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione
CID 9319325
1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione
CID 139203556
1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione
CID 9320406
2-(2,3-dioxoindol-1-yl)acetonitrile
CID 19772327
1-[(dibutylamino)methyl]indole-2,3-dione
CID 3805394
3-(2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid
CID 79630044
1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9330255
2-(2,3-dioxoindol-1-yl)-N,N-diphenylacetamide
CID 4713777
1-(2-propoxyethyl)indole-2,3-dione
CID 106453634

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indole-2,3-dione?
The IUPAC name of 1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indole-2,3-dione (CID 2166080) is 1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indole-2,3-dione.
What is the SMILES notation for 1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indole-2,3-dione?
The canonical SMILES for 1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indole-2,3-dione is C[NH+]1CC[NH+](CN2C(=O)C(=O)c3ccccc32)CC1.
What is the InChIKey of 1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indole-2,3-dione?
The InChIKey is IKMDHAUGGJHNHD-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H17N3O2/c1-15-6-8-16(9-7-15)10-17-12-5-3-2-4-11(12)13(18)14(17)19/h2-5H,6-10H2,1H3/p+2.
What are the key properties of 1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indole-2,3-dione?
1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indole-2,3-dione has a molecular weight of 261.32 g/mol, XLogP of -2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indole-2,3-dione is sourced from PubChem (CID 2166080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).