3a,4,4a,5-tetrahydro-1H-pyrrolo[1,2-a]indole

C11H13N — CID 91296247

IUPAC3a,4,4a,5-tetrahydro-1H-pyrrolo[1,2-a]indole
SMILESC1=CCC2CC3C=CCN3C2=C1
InChIInChI=1S/C11H13N/c1-2-6-11-9(4-1)8-10-5-3-7-12(10)11/h1-3,5-6,9-10H,4,7-8H2
InChIKeyABOMFRPDCQTKRT-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.09
Rot. Bonds

About 3a,4,4a,5-tetrahydro-1H-pyrrolo[1,2-a]indole

3a,4,4a,5-tetrahydro-1H-pyrrolo[1,2-a]indole (PubChem CID 91296247) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 3a,4,4a,5-tetrahydro-1H-pyrrolo[1,2-a]indole.

Molecular Properties

Compound Name3a,4,4a,5-tetrahydro-1H-pyrrolo[1,2-a]indole
PubChem CID91296247
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name3a,4,4a,5-tetrahydro-1H-pyrrolo[1,2-a]indole
SMILESC1=CCC2CC3C=CCN3C2=C1
InChIInChI=1S/C11H13N/c1-2-6-11-9(4-1)8-10-5-3-7-12(10)11/h1-3,5-6,9-10H,4,7-8H2
InChIKeyABOMFRPDCQTKRT-UHFFFAOYSA-N
XLogP2.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3a,4,4a,5-tetrahydro-1H-pyrrolo[1,2-a]indole?
The IUPAC name of 3a,4,4a,5-tetrahydro-1H-pyrrolo[1,2-a]indole (CID 91296247) is 3a,4,4a,5-tetrahydro-1H-pyrrolo[1,2-a]indole.
What is the SMILES notation for 3a,4,4a,5-tetrahydro-1H-pyrrolo[1,2-a]indole?
The canonical SMILES for 3a,4,4a,5-tetrahydro-1H-pyrrolo[1,2-a]indole is C1=CCC2CC3C=CCN3C2=C1.
What is the InChIKey of 3a,4,4a,5-tetrahydro-1H-pyrrolo[1,2-a]indole?
The InChIKey is ABOMFRPDCQTKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-2-6-11-9(4-1)8-10-5-3-7-12(10)11/h1-3,5-6,9-10H,4,7-8H2.
What are the key properties of 3a,4,4a,5-tetrahydro-1H-pyrrolo[1,2-a]indole?
3a,4,4a,5-tetrahydro-1H-pyrrolo[1,2-a]indole has a molecular weight of 159.23 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,4a,5-tetrahydro-1H-pyrrolo[1,2-a]indole is sourced from PubChem (CID 91296247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).