2,3,3a,4,4a,5-hexahydro-1H-pyrrolo[2,3-g]isoquinoline

C11H14N2 — CID 167713504

IUPAC2,3,3a,4,4a,5-hexahydro-1H-pyrrolo[2,3-g]isoquinoline
SMILESC1=NCC2CC3CCNC3=CC2=C1
InChIInChI=1S/C11H14N2/c1-3-12-7-10-5-9-2-4-13-11(9)6-8(1)10/h1,3,6,9-10,13H,2,4-5,7H2
InChIKeyPBKRUFSOCXAPIU-UHFFFAOYSA-N
MW174.25 g/mol
LogP1.51
Rot. Bonds

About 2,3,3a,4,4a,5-hexahydro-1H-pyrrolo[2,3-g]isoquinoline

2,3,3a,4,4a,5-hexahydro-1H-pyrrolo[2,3-g]isoquinoline (PubChem CID 167713504) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 2,3,3a,4,4a,5-hexahydro-1H-pyrrolo[2,3-g]isoquinoline.

Molecular Properties

Compound Name2,3,3a,4,4a,5-hexahydro-1H-pyrrolo[2,3-g]isoquinoline
PubChem CID167713504
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name2,3,3a,4,4a,5-hexahydro-1H-pyrrolo[2,3-g]isoquinoline
SMILESC1=NCC2CC3CCNC3=CC2=C1
InChIInChI=1S/C11H14N2/c1-3-12-7-10-5-9-2-4-13-11(9)6-8(1)10/h1,3,6,9-10,13H,2,4-5,7H2
InChIKeyPBKRUFSOCXAPIU-UHFFFAOYSA-N
XLogP1.51
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 66976705
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CID 66690157
Tetrahydro 1h pyrido [4,3]indole
CID 129752664
Hexahydro-1h-benzo[f]indole
CID 141055518
Tetrahydroazocinoindole
CID 129797648
Dimethylidenehexahydro-indolo[4,5-e]indole
CID 129873870
1,2,3,3a,4,5-Hexahydropyrrolo[3,2-i][3]benzazepine
CID 17954181
4b,5,9,9a-tetrahydro-4aH-pyrido[3,4-b]indole
CID 19434437
3a,4,5,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline
CID 20464566
(5aS,8aR)-5-propyl-4,4a,5,5a,6,7,8,8a-octahydro-3H-pyrrolo[3,4-g]quinoline
CID 56977788
4,4a,5,5a,6,7,8,8a-octahydro-3H-pyrrolo[3,4-g]quinoline
CID 57288185
5,9,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole
CID 67322252

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,4a,5-hexahydro-1H-pyrrolo[2,3-g]isoquinoline?
The IUPAC name of 2,3,3a,4,4a,5-hexahydro-1H-pyrrolo[2,3-g]isoquinoline (CID 167713504) is 2,3,3a,4,4a,5-hexahydro-1H-pyrrolo[2,3-g]isoquinoline.
What is the SMILES notation for 2,3,3a,4,4a,5-hexahydro-1H-pyrrolo[2,3-g]isoquinoline?
The canonical SMILES for 2,3,3a,4,4a,5-hexahydro-1H-pyrrolo[2,3-g]isoquinoline is C1=NCC2CC3CCNC3=CC2=C1.
What is the InChIKey of 2,3,3a,4,4a,5-hexahydro-1H-pyrrolo[2,3-g]isoquinoline?
The InChIKey is PBKRUFSOCXAPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-3-12-7-10-5-9-2-4-13-11(9)6-8(1)10/h1,3,6,9-10,13H,2,4-5,7H2.
What are the key properties of 2,3,3a,4,4a,5-hexahydro-1H-pyrrolo[2,3-g]isoquinoline?
2,3,3a,4,4a,5-hexahydro-1H-pyrrolo[2,3-g]isoquinoline has a molecular weight of 174.25 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,4a,5-hexahydro-1H-pyrrolo[2,3-g]isoquinoline is sourced from PubChem (CID 167713504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).