potassium 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate

C14H17KN2O2 — CID 44585342

IUPACpotassium 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate
SMILESCN1CC[C@@H]2Nc3ccc(CC(=O)[O-])cc3[C@@H]2C1.[K+]
InChIInChI=1S/C14H18N2O2.K/c1-16-5-4-13-11(8-16)10-6-9(7-14(17)18)2-3-12(10)15-13;/h2-3,6,11,13,15H,4-5,7-8H2,1H3,(H,17,18);/q;+1/p-1/t11-,13-;/m0./s1
InChIKeyUHYVRHRMGVJGAG-JZKFLRDJSA-M
MW284.40 g/mol
LogP-2.80
Rot. Bonds2

About potassium 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate

potassium 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate (PubChem CID 44585342) has the molecular formula C14H17KN2O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is potassium 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate.

Molecular Properties

Compound Namepotassium 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate
PubChem CID44585342
Molecular FormulaC14H17KN2O2
Molecular Weight284.40 g/mol
Exact Mass284.09
IUPAC Namepotassium 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate
SMILESCN1CC[C@@H]2Nc3ccc(CC(=O)[O-])cc3[C@@H]2C1.[K+]
InChIInChI=1S/C14H18N2O2.K/c1-16-5-4-13-11(8-16)10-6-9(7-14(17)18)2-3-12(10)15-13;/h2-3,6,11,13,15H,4-5,7-8H2,1H3,(H,17,18);/q;+1/p-1/t11-,13-;/m0./s1
InChIKeyUHYVRHRMGVJGAG-JZKFLRDJSA-M
XLogP-2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 5-2.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of potassium 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate?
The IUPAC name of potassium 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate (CID 44585342) is potassium 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate.
What is the SMILES notation for potassium 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate?
The canonical SMILES for potassium 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate is CN1CC[C@@H]2Nc3ccc(CC(=O)[O-])cc3[C@@H]2C1.[K+].
What is the InChIKey of potassium 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate?
The InChIKey is UHYVRHRMGVJGAG-JZKFLRDJSA-M. The full InChI is InChI=1S/C14H18N2O2.K/c1-16-5-4-13-11(8-16)10-6-9(7-14(17)18)2-3-12(10)15-13;/h2-3,6,11,13,15H,4-5,7-8H2,1H3,(H,17,18);/q;+1/p-1/t11-,13-;/m0./s1.
What are the key properties of potassium 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate?
potassium 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate has a molecular weight of 284.40 g/mol, XLogP of -2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-8-yl]acetate is sourced from PubChem (CID 44585342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).