N-(1-azabicyclo[2.2.2]octan-3-yl)-6-propoxy-1H-indole-2-carboxamide;6-propoxy-1H-indole-2-carboxylic acid

C31H38N4O5 — CID 161086268

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-6-propoxy-1H-indole-2-carboxamide;6-propoxy-1H-indole-2-carboxylic acid
SMILESCCCOc1ccc2cc(C(=O)NC3CN4CCC3CC4)[nH]c2c1.CCCOc1ccc2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C19H25N3O2.C12H13NO3/c1-2-9-24-15-4-3-14-10-17(20-16(14)11-15)19(23)21-18-12-22-7-5-13(18)6-8-22;1-2-5-16-9-4-3-8-6-11(12(14)15)13-10(8)7-9/h3-4,10-11,13,18,20H,2,5-9,12H2,1H3,(H,21,23);3-4,6-7,13H,2,5H2,1H3,(H,14,15)
InChIKeyUGOAUXGZMPNFSE-UHFFFAOYSA-N
MW546.67 g/mol
LogP5.44
Rot. Bonds9

About N-(1-azabicyclo[2.2.2]octan-3-yl)-6-propoxy-1H-indole-2-carboxamide;6-propoxy-1H-indole-2-carboxylic acid

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-propoxy-1H-indole-2-carboxamide;6-propoxy-1H-indole-2-carboxylic acid (PubChem CID 161086268) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-propoxy-1H-indole-2-carboxamide;6-propoxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-propoxy-1H-indole-2-carboxamide;6-propoxy-1H-indole-2-carboxylic acid
PubChem CID161086268
Molecular FormulaC31H38N4O5
Molecular Weight546.67 g/mol
Exact Mass546.28
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-propoxy-1H-indole-2-carboxamide;6-propoxy-1H-indole-2-carboxylic acid
SMILESCCCOc1ccc2cc(C(=O)NC3CN4CCC3CC4)[nH]c2c1.CCCOc1ccc2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C19H25N3O2.C12H13NO3/c1-2-9-24-15-4-3-14-10-17(20-16(14)11-15)19(23)21-18-12-22-7-5-13(18)6-8-22;1-2-5-16-9-4-3-8-6-11(12(14)15)13-10(8)7-9/h3-4,10-11,13,18,20H,2,5-9,12H2,1H3,(H,21,23);3-4,6-7,13H,2,5H2,1H3,(H,14,15)
InChIKeyUGOAUXGZMPNFSE-UHFFFAOYSA-N
XLogP5.44
TPSA119.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 55.44
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)-6-propoxy-1H-indole-2-carboxamide;6-propoxy-1H-indole-2-carboxylic acid?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-propoxy-1H-indole-2-carboxamide;6-propoxy-1H-indole-2-carboxylic acid (CID 161086268) is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-propoxy-1H-indole-2-carboxamide;6-propoxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-propoxy-1H-indole-2-carboxamide;6-propoxy-1H-indole-2-carboxylic acid?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-propoxy-1H-indole-2-carboxamide;6-propoxy-1H-indole-2-carboxylic acid is CCCOc1ccc2cc(C(=O)NC3CN4CCC3CC4)[nH]c2c1.CCCOc1ccc2cc(C(=O)O)[nH]c2c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-propoxy-1H-indole-2-carboxamide;6-propoxy-1H-indole-2-carboxylic acid?
The InChIKey is UGOAUXGZMPNFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.C12H13NO3/c1-2-9-24-15-4-3-14-10-17(20-16(14)11-15)19(23)21-18-12-22-7-5-13(18)6-8-22;1-2-5-16-9-4-3-8-6-11(12(14)15)13-10(8)7-9/h3-4,10-11,13,18,20H,2,5-9,12H2,1H3,(H,21,23);3-4,6-7,13H,2,5H2,1H3,(H,14,15).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-propoxy-1H-indole-2-carboxamide;6-propoxy-1H-indole-2-carboxylic acid?
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-propoxy-1H-indole-2-carboxamide;6-propoxy-1H-indole-2-carboxylic acid has a molecular weight of 546.67 g/mol, XLogP of 5.44, 9 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)-6-propoxy-1H-indole-2-carboxamide;6-propoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 161086268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).