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

C18H23N2O2+ — CID 11957729

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate
SMILESC[N+]1(C)C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2
InChIInChI=1S/C18H22N2O2/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/p+1
InChIKeyKVDHVTQKKLVMJD-UHFFFAOYSA-O
MW299.39 g/mol
LogP3.09
Rot. Bonds2

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

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate (PubChem CID 11957729) has the molecular formula C18H23N2O2+ and a molecular weight of 299.39 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate
PubChem CID11957729
Molecular FormulaC18H23N2O2+
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate
SMILESC[N+]1(C)C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2
InChIInChI=1S/C18H22N2O2/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/p+1
InChIKeyKVDHVTQKKLVMJD-UHFFFAOYSA-O
XLogP3.09
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate (CID 11957729) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate is C[N+]1(C)C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2.
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate?
The InChIKey is KVDHVTQKKLVMJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N2O2/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/p+1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 1H-indole-3-carboxylate has a molecular weight of 299.39 g/mol, XLogP of 3.09, 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 is sourced from PubChem (CID 11957729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).