1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-hydroxy-5-methoxy-1H-indole-3-carboxylate

C17H20N2O4 — CID 129236266

IUPAC1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-hydroxy-5-methoxy-1H-indole-3-carboxylate
SMILESCOc1cc2c(C(=O)OCC34CCN(CC3)C4)c[nH]c2cc1O
InChIInChI=1S/C17H20N2O4/c1-22-15-6-11-12(8-18-13(11)7-14(15)20)16(21)23-10-17-2-4-19(9-17)5-3-17/h6-8,18,20H,2-5,9-10H2,1H3
InChIKeySPWKZBKQJUMHQR-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.13
Rot. Bonds4

About 1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-hydroxy-5-methoxy-1H-indole-3-carboxylate

1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-hydroxy-5-methoxy-1H-indole-3-carboxylate (PubChem CID 129236266) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-hydroxy-5-methoxy-1H-indole-3-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-hydroxy-5-methoxy-1H-indole-3-carboxylate
PubChem CID129236266
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-hydroxy-5-methoxy-1H-indole-3-carboxylate
SMILESCOc1cc2c(C(=O)OCC34CCN(CC3)C4)c[nH]c2cc1O
InChIInChI=1S/C17H20N2O4/c1-22-15-6-11-12(8-18-13(11)7-14(15)20)16(21)23-10-17-2-4-19(9-17)5-3-17/h6-8,18,20H,2-5,9-10H2,1H3
InChIKeySPWKZBKQJUMHQR-UHFFFAOYSA-N
XLogP2.13
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-methoxy-6-methyl-1H-indole-3-carboxylate
CID 118644571
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[2.2.1]heptan-4-ylmethyl 5-methoxy-4-methyl-1H-indole-3-carboxylate
CID 129236250
1-azabicyclo[2.2.2]octan-4-ylmethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-8-carboxylate
CID 118644696
1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate
CID 118644649
1-azabicyclo[2.2.2]octan-4-ylmethyl 5-(difluoromethoxymethyl)-1H-indole-3-carboxylate
CID 129231040
1-azabicyclo[2.2.2]octan-4-ylmethyl 5-fluoro-4-hydroxy-1H-indole-3-carboxylate
CID 122546933
3-(aminomethyl)-5-methoxy-1H-indol-6-ol
CID 83877998
2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone
CID 907553
(2,5-dimethoxyphenyl)methyl 1H-indole-3-carboxylate
CID 8644175

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-hydroxy-5-methoxy-1H-indole-3-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-hydroxy-5-methoxy-1H-indole-3-carboxylate (CID 129236266) is 1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-hydroxy-5-methoxy-1H-indole-3-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-hydroxy-5-methoxy-1H-indole-3-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-hydroxy-5-methoxy-1H-indole-3-carboxylate is COc1cc2c(C(=O)OCC34CCN(CC3)C4)c[nH]c2cc1O.
What is the InChIKey of 1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-hydroxy-5-methoxy-1H-indole-3-carboxylate?
The InChIKey is SPWKZBKQJUMHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-22-15-6-11-12(8-18-13(11)7-14(15)20)16(21)23-10-17-2-4-19(9-17)5-3-17/h6-8,18,20H,2-5,9-10H2,1H3.
What are the key properties of 1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-hydroxy-5-methoxy-1H-indole-3-carboxylate?
1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-hydroxy-5-methoxy-1H-indole-3-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-hydroxy-5-methoxy-1H-indole-3-carboxylate is sourced from PubChem (CID 129236266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).