1-[3-(4-methylpiperazin-1-yl)propyl]-2-pent-2-en-4-ynylidene-3H-indole

C21H27N3 — CID 90842847

IUPAC1-[3-(4-methylpiperazin-1-yl)propyl]-2-pent-2-en-4-ynylidene-3H-indole
SMILESC#CC=CC=C1Cc2ccccc2N1CCCN1CCN(C)CC1
InChIInChI=1S/C21H27N3/c1-3-4-5-10-20-18-19-9-6-7-11-21(19)24(20)13-8-12-23-16-14-22(2)15-17-23/h1,4-7,9-11H,8,12-18H2,2H3
InChIKeyQJWRENSIHVMRMS-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.76
Rot. Bonds5

About 1-[3-(4-methylpiperazin-1-yl)propyl]-2-pent-2-en-4-ynylidene-3H-indole

1-[3-(4-methylpiperazin-1-yl)propyl]-2-pent-2-en-4-ynylidene-3H-indole (PubChem CID 90842847) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[3-(4-methylpiperazin-1-yl)propyl]-2-pent-2-en-4-ynylidene-3H-indole.

Molecular Properties

Compound Name1-[3-(4-methylpiperazin-1-yl)propyl]-2-pent-2-en-4-ynylidene-3H-indole
PubChem CID90842847
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC Name1-[3-(4-methylpiperazin-1-yl)propyl]-2-pent-2-en-4-ynylidene-3H-indole
SMILESC#CC=CC=C1Cc2ccccc2N1CCCN1CCN(C)CC1
InChIInChI=1S/C21H27N3/c1-3-4-5-10-20-18-19-9-6-7-11-21(19)24(20)13-8-12-23-16-14-22(2)15-17-23/h1,4-7,9-11H,8,12-18H2,2H3
InChIKeyQJWRENSIHVMRMS-UHFFFAOYSA-N
XLogP2.76
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-[3-(4-methylpiperazin-1-yl)propyl]phenoxazine
CID 59372977
(2E)-1-dodecyl-2-[(E)-3-(1-dodecyl-3H-indol-1-ium-2-yl)prop-2-enylidene]-3H-indole
CID 177443150
11-[3-(4-methyl-1,4-diazepan-1-yl)propyl]benzo[b][1]benzazepine
CID 110175014
11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine
CID 10131774
11-[3-(4-methylpiperazin-1-yl)propyl]-5-prop-2-enylbenzo[c][1,5]benzodiazocine-6,12-dione
CID 170859570
10-[3-(4-methylpiperazin-1-yl)propyl]phenoxazin-3-amine
CID 70121624
bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine
CID 25111222
bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
11-(3-piperidin-1-ylpropyl)-5,6-dihydrobenzo[b][1]benzazepin-2-amine
CID 89190385
10-propyl-9H-acridine
CID 71122947
1-(3-pyrrolidin-1-ylpropyl)-2,3-dihydroindole
CID 82081939
2-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride
CID 52941712

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpiperazin-1-yl)propyl]-2-pent-2-en-4-ynylidene-3H-indole?
The IUPAC name of 1-[3-(4-methylpiperazin-1-yl)propyl]-2-pent-2-en-4-ynylidene-3H-indole (CID 90842847) is 1-[3-(4-methylpiperazin-1-yl)propyl]-2-pent-2-en-4-ynylidene-3H-indole.
What is the SMILES notation for 1-[3-(4-methylpiperazin-1-yl)propyl]-2-pent-2-en-4-ynylidene-3H-indole?
The canonical SMILES for 1-[3-(4-methylpiperazin-1-yl)propyl]-2-pent-2-en-4-ynylidene-3H-indole is C#CC=CC=C1Cc2ccccc2N1CCCN1CCN(C)CC1.
What is the InChIKey of 1-[3-(4-methylpiperazin-1-yl)propyl]-2-pent-2-en-4-ynylidene-3H-indole?
The InChIKey is QJWRENSIHVMRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3/c1-3-4-5-10-20-18-19-9-6-7-11-21(19)24(20)13-8-12-23-16-14-22(2)15-17-23/h1,4-7,9-11H,8,12-18H2,2H3.
What are the key properties of 1-[3-(4-methylpiperazin-1-yl)propyl]-2-pent-2-en-4-ynylidene-3H-indole?
1-[3-(4-methylpiperazin-1-yl)propyl]-2-pent-2-en-4-ynylidene-3H-indole has a molecular weight of 321.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylpiperazin-1-yl)propyl]-2-pent-2-en-4-ynylidene-3H-indole is sourced from PubChem (CID 90842847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).