3-(piperazin-1-ylmethyl)-3a,7a-dihydro-3H-indole

C13H19N3 — CID 123941295

IUPAC3-(piperazin-1-ylmethyl)-3a,7a-dihydro-3H-indole
SMILESC1=CC2N=CC(CN3CCNCC3)C2C=C1
InChIInChI=1S/C13H19N3/c1-2-4-13-12(3-1)11(9-15-13)10-16-7-5-14-6-8-16/h1-4,9,11-14H,5-8,10H2
InChIKeyMZMZCSYMSVJCFK-UHFFFAOYSA-N
MW217.32 g/mol
LogP0.70
Rot. Bonds2

About 3-(piperazin-1-ylmethyl)-3a,7a-dihydro-3H-indole

3-(piperazin-1-ylmethyl)-3a,7a-dihydro-3H-indole (PubChem CID 123941295) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 3-(piperazin-1-ylmethyl)-3a,7a-dihydro-3H-indole.

Molecular Properties

Compound Name3-(piperazin-1-ylmethyl)-3a,7a-dihydro-3H-indole
PubChem CID123941295
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name3-(piperazin-1-ylmethyl)-3a,7a-dihydro-3H-indole
SMILESC1=CC2N=CC(CN3CCNCC3)C2C=C1
InChIInChI=1S/C13H19N3/c1-2-4-13-12(3-1)11(9-15-13)10-16-7-5-14-6-8-16/h1-4,9,11-14H,5-8,10H2
InChIKeyMZMZCSYMSVJCFK-UHFFFAOYSA-N
XLogP0.70
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4a,4b,8a,9,9a-hexahydro-1H-pyrido[3,4-b]indole
CID 20431557
2-piperidin-4-yl-2H-indole
CID 69374500
N'-(3a,7a-dihydro-3H-indol-3-ylmethyl)ethane-1,2-diamine
CID 90712845
3-methyl-2-[(1Z)-penta-1,3,4-trienyl]-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine
CID 90746808
2-methyl-3-(piperazin-1-ylmethyl)-3a,7a-dihydro-3H-indole
CID 90849792
2,3,4,4a,4b,8a-hexahydro-1H-pyrido[3,4-b]indole
CID 91372664
1-(3a,7a-dihydro-3H-indol-3-yl)-N-methylmethanamine
CID 91550208
1-[[4-(5-Methyl-2,3-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine
CID 118548988

Frequently Asked Questions

What is the IUPAC name of 3-(piperazin-1-ylmethyl)-3a,7a-dihydro-3H-indole?
The IUPAC name of 3-(piperazin-1-ylmethyl)-3a,7a-dihydro-3H-indole (CID 123941295) is 3-(piperazin-1-ylmethyl)-3a,7a-dihydro-3H-indole.
What is the SMILES notation for 3-(piperazin-1-ylmethyl)-3a,7a-dihydro-3H-indole?
The canonical SMILES for 3-(piperazin-1-ylmethyl)-3a,7a-dihydro-3H-indole is C1=CC2N=CC(CN3CCNCC3)C2C=C1.
What is the InChIKey of 3-(piperazin-1-ylmethyl)-3a,7a-dihydro-3H-indole?
The InChIKey is MZMZCSYMSVJCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-2-4-13-12(3-1)11(9-15-13)10-16-7-5-14-6-8-16/h1-4,9,11-14H,5-8,10H2.
What are the key properties of 3-(piperazin-1-ylmethyl)-3a,7a-dihydro-3H-indole?
3-(piperazin-1-ylmethyl)-3a,7a-dihydro-3H-indole has a molecular weight of 217.32 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperazin-1-ylmethyl)-3a,7a-dihydro-3H-indole is sourced from PubChem (CID 123941295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).