(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate iodide

C18H23IN2O2 — CID 11957728

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate iodide
SMILESC[N+]1(C)C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2.[I-]
InChIInChI=1S/C18H22N2O2.HI/c1-20(2)12-7-8-13(20)10-14(9-12)22-18(21)16-11-19-17-6-4-3-5-15(16)17;/h3-6,11-14H,7-10H2,1-2H3;1H
InChIKeyFAVUCMGCKDICCE-UHFFFAOYSA-N
MW426.30 g/mol
LogP0.10
Rot. Bonds2

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate iodide

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate iodide (PubChem CID 11957728) has the molecular formula C18H23IN2O2 and a molecular weight of 426.30 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate iodide.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate iodide
PubChem CID11957728
Molecular FormulaC18H23IN2O2
Molecular Weight426.30 g/mol
Exact Mass426.08
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate iodide
SMILESC[N+]1(C)C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2.[I-]
InChIInChI=1S/C18H22N2O2.HI/c1-20(2)12-7-8-13(20)10-14(9-12)22-18(21)16-11-19-17-6-4-3-5-15(16)17;/h3-6,11-14H,7-10H2,1-2H3;1H
InChIKeyFAVUCMGCKDICCE-UHFFFAOYSA-N
XLogP0.10
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate iodide?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate iodide (CID 11957728) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate iodide.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate iodide?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate iodide is C[N+]1(C)C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2.[I-].
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate iodide?
The InChIKey is FAVUCMGCKDICCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2.HI/c1-20(2)12-7-8-13(20)10-14(9-12)22-18(21)16-11-19-17-6-4-3-5-15(16)17;/h3-6,11-14H,7-10H2,1-2H3;1H.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate iodide?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate iodide has a molecular weight of 426.30 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate iodide is sourced from PubChem (CID 11957728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).