(3aR,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-1-ium

C8H14N+ — CID 135038907

IUPAC(3aR,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-1-ium
SMILESC1=C[C@H]2[NH2+]CC[C@H]2CC1
InChIInChI=1S/C8H13N/c1-2-4-8-7(3-1)5-6-9-8/h2,4,7-9H,1,3,5-6H2/p+1/t7-,8-/m1/s1
InChIKeyMFOUWLGLIHXCOZ-HTQZYQBOSA-O
MW124.21 g/mol
LogP0.29
Rot. Bonds

About (3aR,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-1-ium

(3aR,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-1-ium (PubChem CID 135038907) has the molecular formula C8H14N+ and a molecular weight of 124.21 g/mol. Its IUPAC name is (3aR,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-1-ium.

Molecular Properties

Compound Name(3aR,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-1-ium
PubChem CID135038907
Molecular FormulaC8H14N+
Molecular Weight124.21 g/mol
Exact Mass124.11
IUPAC Name(3aR,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-1-ium
SMILESC1=C[C@H]2[NH2+]CC[C@H]2CC1
InChIInChI=1S/C8H13N/c1-2-4-8-7(3-1)5-6-9-8/h2,4,7-9H,1,3,5-6H2/p+1/t7-,8-/m1/s1
InChIKeyMFOUWLGLIHXCOZ-HTQZYQBOSA-O
XLogP0.29
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.21
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 (3aR,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-1-ium?
The IUPAC name of (3aR,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-1-ium (CID 135038907) is (3aR,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-1-ium.
What is the SMILES notation for (3aR,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-1-ium?
The canonical SMILES for (3aR,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-1-ium is C1=C[C@H]2[NH2+]CC[C@H]2CC1.
What is the InChIKey of (3aR,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-1-ium?
The InChIKey is MFOUWLGLIHXCOZ-HTQZYQBOSA-O. The full InChI is InChI=1S/C8H13N/c1-2-4-8-7(3-1)5-6-9-8/h2,4,7-9H,1,3,5-6H2/p+1/t7-,8-/m1/s1.
What are the key properties of (3aR,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-1-ium?
(3aR,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-1-ium has a molecular weight of 124.21 g/mol, XLogP of 0.29, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indol-1-ium is sourced from PubChem (CID 135038907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).