5-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-indole-3-carboxylic acid

C21H26N2O2 — CID 89021832

IUPAC5-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-indole-3-carboxylic acid
SMILESC=C(c1ccc2[nH]cc(C(=O)O)c2c1)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C21H26N2O2/c1-13(23-12-21(4)9-15(23)8-20(2,3)11-21)14-5-6-18-16(7-14)17(10-22-18)19(24)25/h5-7,10,15,22H,1,8-9,11-12H2,2-4H3,(H,24,25)
InChIKeyKQGPEJOFOGVYHA-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.74
Rot. Bonds3

About 5-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-indole-3-carboxylic acid

5-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-indole-3-carboxylic acid (PubChem CID 89021832) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 5-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-indole-3-carboxylic acid
PubChem CID89021832
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name5-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-indole-3-carboxylic acid
SMILESC=C(c1ccc2[nH]cc(C(=O)O)c2c1)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C21H26N2O2/c1-13(23-12-21(4)9-15(23)8-20(2,3)11-21)14-5-6-18-16(7-14)17(10-22-18)19(24)25/h5-7,10,15,22H,1,8-9,11-12H2,2-4H3,(H,24,25)
InChIKeyKQGPEJOFOGVYHA-UHFFFAOYSA-N
XLogP4.74
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 5-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-indole-3-carboxylic acid (CID 89021832) is 5-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-indole-3-carboxylic acid is C=C(c1ccc2[nH]cc(C(=O)O)c2c1)N1CC2(C)CC1CC(C)(C)C2.
What is the InChIKey of 5-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-indole-3-carboxylic acid?
The InChIKey is KQGPEJOFOGVYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-13(23-12-21(4)9-15(23)8-20(2,3)11-21)14-5-6-18-16(7-14)17(10-22-18)19(24)25/h5-7,10,15,22H,1,8-9,11-12H2,2-4H3,(H,24,25).
What are the key properties of 5-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-indole-3-carboxylic acid?
5-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-indole-3-carboxylic acid has a molecular weight of 338.45 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 89021832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).