2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-8-carboxylate

C13H14N2O2 — CID 2161517

IUPAC2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-8-carboxylate
SMILESC[NH+]1CCc2[nH]c3ccc(C(=O)[O-])cc3c2C1
InChIInChI=1S/C13H14N2O2/c1-15-5-4-12-10(7-15)9-6-8(13(16)17)2-3-11(9)14-12/h2-3,6,14H,4-5,7H2,1H3,(H,16,17)
InChIKeyOTTRGAKRWFQDPD-UHFFFAOYSA-N
MW230.27 g/mol
LogP-0.90
Rot. Bonds1

About 2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-8-carboxylate

2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-8-carboxylate (PubChem CID 2161517) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-8-carboxylate.

Molecular Properties

Compound Name2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-8-carboxylate
PubChem CID2161517
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-8-carboxylate
SMILESC[NH+]1CCc2[nH]c3ccc(C(=O)[O-])cc3c2C1
InChIInChI=1S/C13H14N2O2/c1-15-5-4-12-10(7-15)9-6-8(13(16)17)2-3-11(9)14-12/h2-3,6,14H,4-5,7H2,1H3,(H,16,17)
InChIKeyOTTRGAKRWFQDPD-UHFFFAOYSA-N
XLogP-0.90
TPSA60.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-8-carboxylate?
The IUPAC name of 2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-8-carboxylate (CID 2161517) is 2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-8-carboxylate.
What is the SMILES notation for 2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-8-carboxylate?
The canonical SMILES for 2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-8-carboxylate is C[NH+]1CCc2[nH]c3ccc(C(=O)[O-])cc3c2C1.
What is the InChIKey of 2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-8-carboxylate?
The InChIKey is OTTRGAKRWFQDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-15-5-4-12-10(7-15)9-6-8(13(16)17)2-3-11(9)14-12/h2-3,6,14H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-8-carboxylate?
2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-8-carboxylate has a molecular weight of 230.27 g/mol, XLogP of -0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-8-carboxylate is sourced from PubChem (CID 2161517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).