N-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethoxy-1H-indole-2-carboxamide;5-ethoxy-1H-indole-2-carboxylic acid

C29H34N4O5 — CID 157288879

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethoxy-1H-indole-2-carboxamide;5-ethoxy-1H-indole-2-carboxylic acid
SMILESCCOc1ccc2[nH]c(C(=O)NC3CN4CCC3CC4)cc2c1.CCOc1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C18H23N3O2.C11H11NO3/c1-2-23-14-3-4-15-13(9-14)10-16(19-15)18(22)20-17-11-21-7-5-12(17)6-8-21;1-2-15-8-3-4-9-7(5-8)6-10(12-9)11(13)14/h3-4,9-10,12,17,19H,2,5-8,11H2,1H3,(H,20,22);3-6,12H,2H2,1H3,(H,13,14)
InChIKeyBAOGGRLVJMWOGL-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.66
Rot. Bonds7

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethoxy-1H-indole-2-carboxamide;5-ethoxy-1H-indole-2-carboxylic acid

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethoxy-1H-indole-2-carboxamide;5-ethoxy-1H-indole-2-carboxylic acid (PubChem CID 157288879) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethoxy-1H-indole-2-carboxamide;5-ethoxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethoxy-1H-indole-2-carboxamide;5-ethoxy-1H-indole-2-carboxylic acid
PubChem CID157288879
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethoxy-1H-indole-2-carboxamide;5-ethoxy-1H-indole-2-carboxylic acid
SMILESCCOc1ccc2[nH]c(C(=O)NC3CN4CCC3CC4)cc2c1.CCOc1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C18H23N3O2.C11H11NO3/c1-2-23-14-3-4-15-13(9-14)10-16(19-15)18(22)20-17-11-21-7-5-12(17)6-8-21;1-2-15-8-3-4-9-7(5-8)6-10(12-9)11(13)14/h3-4,9-10,12,17,19H,2,5-8,11H2,1H3,(H,20,22);3-6,12H,2H2,1H3,(H,13,14)
InChIKeyBAOGGRLVJMWOGL-UHFFFAOYSA-N
XLogP4.66
TPSA119.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethoxy-1H-indole-2-carboxamide;5-ethoxy-1H-indole-2-carboxylic acid?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethoxy-1H-indole-2-carboxamide;5-ethoxy-1H-indole-2-carboxylic acid (CID 157288879) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethoxy-1H-indole-2-carboxamide;5-ethoxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethoxy-1H-indole-2-carboxamide;5-ethoxy-1H-indole-2-carboxylic acid?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethoxy-1H-indole-2-carboxamide;5-ethoxy-1H-indole-2-carboxylic acid is CCOc1ccc2[nH]c(C(=O)NC3CN4CCC3CC4)cc2c1.CCOc1ccc2[nH]c(C(=O)O)cc2c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethoxy-1H-indole-2-carboxamide;5-ethoxy-1H-indole-2-carboxylic acid?
The InChIKey is BAOGGRLVJMWOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2.C11H11NO3/c1-2-23-14-3-4-15-13(9-14)10-16(19-15)18(22)20-17-11-21-7-5-12(17)6-8-21;1-2-15-8-3-4-9-7(5-8)6-10(12-9)11(13)14/h3-4,9-10,12,17,19H,2,5-8,11H2,1H3,(H,20,22);3-6,12H,2H2,1H3,(H,13,14).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethoxy-1H-indole-2-carboxamide;5-ethoxy-1H-indole-2-carboxylic acid?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethoxy-1H-indole-2-carboxamide;5-ethoxy-1H-indole-2-carboxylic acid has a molecular weight of 518.61 g/mol, XLogP of 4.66, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-ethoxy-1H-indole-2-carboxamide;5-ethoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 157288879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).