(9R,9aS)-9-methyl-5,6,7,8,9a,10-hexahydropyrido[1,2-a]indol-5-ium-9-ol chloride

C13H18ClNO — CID 139038828

IUPAC(9R,9aS)-9-methyl-5,6,7,8,9a,10-hexahydropyrido[1,2-a]indol-5-ium-9-ol chloride
SMILESC[C@@]1(O)CCC[NH+]2c3ccccc3C[C@H]21.[Cl-]
InChIInChI=1S/C13H17NO.ClH/c1-13(15)7-4-8-14-11-6-3-2-5-10(11)9-12(13)14;/h2-3,5-6,12,15H,4,7-9H2,1H3;1H/t12-,13+;/m0./s1
InChIKeyOWBNYIFGOSCFTC-JHEYCYPBSA-N
MW239.75 g/mol
LogP-2.32
Rot. Bonds

About (9R,9aS)-9-methyl-5,6,7,8,9a,10-hexahydropyrido[1,2-a]indol-5-ium-9-ol chloride

(9R,9aS)-9-methyl-5,6,7,8,9a,10-hexahydropyrido[1,2-a]indol-5-ium-9-ol chloride (PubChem CID 139038828) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is (9R,9aS)-9-methyl-5,6,7,8,9a,10-hexahydropyrido[1,2-a]indol-5-ium-9-ol chloride.

Molecular Properties

Compound Name(9R,9aS)-9-methyl-5,6,7,8,9a,10-hexahydropyrido[1,2-a]indol-5-ium-9-ol chloride
PubChem CID139038828
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name(9R,9aS)-9-methyl-5,6,7,8,9a,10-hexahydropyrido[1,2-a]indol-5-ium-9-ol chloride
SMILESC[C@@]1(O)CCC[NH+]2c3ccccc3C[C@H]21.[Cl-]
InChIInChI=1S/C13H17NO.ClH/c1-13(15)7-4-8-14-11-6-3-2-5-10(11)9-12(13)14;/h2-3,5-6,12,15H,4,7-9H2,1H3;1H/t12-,13+;/m0./s1
InChIKeyOWBNYIFGOSCFTC-JHEYCYPBSA-N
XLogP-2.32
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 5-2.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (9R,9aS)-9-methyl-5,6,7,8,9a,10-hexahydropyrido[1,2-a]indol-5-ium-9-ol chloride?
The IUPAC name of (9R,9aS)-9-methyl-5,6,7,8,9a,10-hexahydropyrido[1,2-a]indol-5-ium-9-ol chloride (CID 139038828) is (9R,9aS)-9-methyl-5,6,7,8,9a,10-hexahydropyrido[1,2-a]indol-5-ium-9-ol chloride.
What is the SMILES notation for (9R,9aS)-9-methyl-5,6,7,8,9a,10-hexahydropyrido[1,2-a]indol-5-ium-9-ol chloride?
The canonical SMILES for (9R,9aS)-9-methyl-5,6,7,8,9a,10-hexahydropyrido[1,2-a]indol-5-ium-9-ol chloride is C[C@@]1(O)CCC[NH+]2c3ccccc3C[C@H]21.[Cl-].
What is the InChIKey of (9R,9aS)-9-methyl-5,6,7,8,9a,10-hexahydropyrido[1,2-a]indol-5-ium-9-ol chloride?
The InChIKey is OWBNYIFGOSCFTC-JHEYCYPBSA-N. The full InChI is InChI=1S/C13H17NO.ClH/c1-13(15)7-4-8-14-11-6-3-2-5-10(11)9-12(13)14;/h2-3,5-6,12,15H,4,7-9H2,1H3;1H/t12-,13+;/m0./s1.
What are the key properties of (9R,9aS)-9-methyl-5,6,7,8,9a,10-hexahydropyrido[1,2-a]indol-5-ium-9-ol chloride?
(9R,9aS)-9-methyl-5,6,7,8,9a,10-hexahydropyrido[1,2-a]indol-5-ium-9-ol chloride has a molecular weight of 239.75 g/mol, XLogP of -2.32, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,9aS)-9-methyl-5,6,7,8,9a,10-hexahydropyrido[1,2-a]indol-5-ium-9-ol chloride is sourced from PubChem (CID 139038828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).