(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole;hydrochloride

C9H18ClN — CID 155821997

IUPAC(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole;hydrochloride
SMILESC[C@@H]1C[C@@H]2CCCC[C@@H]2N1.Cl
InChIInChI=1S/C9H17N.ClH/c1-7-6-8-4-2-3-5-9(8)10-7;/h7-10H,2-6H2,1H3;1H/t7-,8+,9+;/m1./s1
InChIKeyDOQAAVIUMGQXAT-KEMIKLHMSA-N
MW175.70 g/mol
LogP2.35
Rot. Bonds

About (2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole;hydrochloride

(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole;hydrochloride (PubChem CID 155821997) has the molecular formula C9H18ClN and a molecular weight of 175.70 g/mol. Its IUPAC name is (2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole;hydrochloride.

Molecular Properties

Compound Name(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole;hydrochloride
PubChem CID155821997
Molecular FormulaC9H18ClN
Molecular Weight175.70 g/mol
Exact Mass175.11
IUPAC Name(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole;hydrochloride
SMILESC[C@@H]1C[C@@H]2CCCC[C@@H]2N1.Cl
InChIInChI=1S/C9H17N.ClH/c1-7-6-8-4-2-3-5-9(8)10-7;/h7-10H,2-6H2,1H3;1H/t7-,8+,9+;/m1./s1
InChIKeyDOQAAVIUMGQXAT-KEMIKLHMSA-N
XLogP2.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.70
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole;hydrochloride?
The IUPAC name of (2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole;hydrochloride (CID 155821997) is (2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole;hydrochloride.
What is the SMILES notation for (2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole;hydrochloride?
The canonical SMILES for (2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole;hydrochloride is C[C@@H]1C[C@@H]2CCCC[C@@H]2N1.Cl.
What is the InChIKey of (2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole;hydrochloride?
The InChIKey is DOQAAVIUMGQXAT-KEMIKLHMSA-N. The full InChI is InChI=1S/C9H17N.ClH/c1-7-6-8-4-2-3-5-9(8)10-7;/h7-10H,2-6H2,1H3;1H/t7-,8+,9+;/m1./s1.
What are the key properties of (2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole;hydrochloride?
(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole;hydrochloride has a molecular weight of 175.70 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole;hydrochloride is sourced from PubChem (CID 155821997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).