1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-methoxy-4-methyl-1H-indole-3-carboxylate

C18H22N2O3 — CID 129236250

IUPAC1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-methoxy-4-methyl-1H-indole-3-carboxylate
SMILESCOc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)C4)c2c1C
InChIInChI=1S/C18H22N2O3/c1-12-15(22-2)4-3-14-16(12)13(9-19-14)17(21)23-11-18-5-7-20(10-18)8-6-18/h3-4,9,19H,5-8,10-11H2,1-2H3
InChIKeyLBWYSUDHOLRJSS-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.74
Rot. Bonds4

About 1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-methoxy-4-methyl-1H-indole-3-carboxylate

1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-methoxy-4-methyl-1H-indole-3-carboxylate (PubChem CID 129236250) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-methoxy-4-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-methoxy-4-methyl-1H-indole-3-carboxylate
PubChem CID129236250
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-methoxy-4-methyl-1H-indole-3-carboxylate
SMILESCOc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)C4)c2c1C
InChIInChI=1S/C18H22N2O3/c1-12-15(22-2)4-3-14-16(12)13(9-19-14)17(21)23-11-18-5-7-20(10-18)8-6-18/h3-4,9,19H,5-8,10-11H2,1-2H3
InChIKeyLBWYSUDHOLRJSS-UHFFFAOYSA-N
XLogP2.74
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-hydroxy-5-methoxy-1H-indole-3-carboxylate
CID 129236266
1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate
CID 118644649
1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-methoxy-1H-indole-3-carboxylate
CID 25234507
1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate
CID 25234436
1-azabicyclo[2.2.2]octan-4-ylmethyl 5-methoxy-6-methyl-1H-indole-3-carboxylate
CID 118644571
1-azabicyclo[2.2.2]octan-4-ylmethyl 5,6-dimethoxy-1H-indole-3-carboxylate;hydrochloride
CID 118644720
1-azabicyclo[2.2.2]octan-4-ylmethyl 5-fluoro-4-hydroxy-1H-indole-3-carboxylate
CID 122546933
1-azabicyclo[2.2.2]octan-4-ylmethyl 5-(difluoromethoxymethyl)-1H-indole-3-carboxylate
CID 129231040
1-azabicyclo[2.2.2]octan-4-ylmethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-8-carboxylate
CID 118644696
5-(2-hydroxyethoxy)-4-methyl-1H-indole-3-carboxylic acid
CID 139271113
3-cyclopropyl-2-(5-methoxy-4-methyl-1H-indol-3-yl)propanamide
CID 67394993
5-methoxy-4-methyl-3-piperazin-1-yl-1H-indole
CID 82622654

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-methoxy-4-methyl-1H-indole-3-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-methoxy-4-methyl-1H-indole-3-carboxylate (CID 129236250) is 1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-methoxy-4-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-methoxy-4-methyl-1H-indole-3-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-methoxy-4-methyl-1H-indole-3-carboxylate is COc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)C4)c2c1C.
What is the InChIKey of 1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-methoxy-4-methyl-1H-indole-3-carboxylate?
The InChIKey is LBWYSUDHOLRJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12-15(22-2)4-3-14-16(12)13(9-19-14)17(21)23-11-18-5-7-20(10-18)8-6-18/h3-4,9,19H,5-8,10-11H2,1-2H3.
What are the key properties of 1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-methoxy-4-methyl-1H-indole-3-carboxylate?
1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-methoxy-4-methyl-1H-indole-3-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-methoxy-4-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 129236250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).