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

C13H19N3 — CID 58044811

IUPAC3-(piperazin-1-ylmethyl)-3a,7a-dihydro-1H-indole
SMILESC1=CC2NC=C(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/h1-4,9,12-15H,5-8,10H2
InChIKeyBRYARLDDHNENQK-UHFFFAOYSA-N
MW217.32 g/mol
LogP0.49
Rot. Bonds2

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

3-(piperazin-1-ylmethyl)-3a,7a-dihydro-1H-indole (PubChem CID 58044811) 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-1H-indole.

Molecular Properties

Compound Name3-(piperazin-1-ylmethyl)-3a,7a-dihydro-1H-indole
PubChem CID58044811
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name3-(piperazin-1-ylmethyl)-3a,7a-dihydro-1H-indole
SMILESC1=CC2NC=C(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/h1-4,9,12-15H,5-8,10H2
InChIKeyBRYARLDDHNENQK-UHFFFAOYSA-N
XLogP0.49
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(piperazin-1-ylmethyl)-3a,7a-dihydro-1H-indole?
The IUPAC name of 3-(piperazin-1-ylmethyl)-3a,7a-dihydro-1H-indole (CID 58044811) is 3-(piperazin-1-ylmethyl)-3a,7a-dihydro-1H-indole.
What is the SMILES notation for 3-(piperazin-1-ylmethyl)-3a,7a-dihydro-1H-indole?
The canonical SMILES for 3-(piperazin-1-ylmethyl)-3a,7a-dihydro-1H-indole is C1=CC2NC=C(CN3CCNCC3)C2C=C1.
What is the InChIKey of 3-(piperazin-1-ylmethyl)-3a,7a-dihydro-1H-indole?
The InChIKey is BRYARLDDHNENQK-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/h1-4,9,12-15H,5-8,10H2.
What are the key properties of 3-(piperazin-1-ylmethyl)-3a,7a-dihydro-1H-indole?
3-(piperazin-1-ylmethyl)-3a,7a-dihydro-1H-indole has a molecular weight of 217.32 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperazin-1-ylmethyl)-3a,7a-dihydro-1H-indole is sourced from PubChem (CID 58044811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).