1-(2,2-difluoroethyl)-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide

C19H23F2N3O2 — CID 126842449

IUPAC1-(2,2-difluoroethyl)-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide
SMILESCN1C2COCC1CC(NC(=O)c1cn(CC(F)F)c3ccccc13)C2
InChIInChI=1S/C19H23F2N3O2/c1-23-13-6-12(7-14(23)11-26-10-13)22-19(25)16-8-24(9-18(20)21)17-5-3-2-4-15(16)17/h2-5,8,12-14,18H,6-7,9-11H2,1H3,(H,22,25)
InChIKeyUMOLYDQIXXNCLK-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.50
Rot. Bonds4

About 1-(2,2-difluoroethyl)-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide

1-(2,2-difluoroethyl)-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide (PubChem CID 126842449) has the molecular formula C19H23F2N3O2 and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide
PubChem CID126842449
Molecular FormulaC19H23F2N3O2
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name1-(2,2-difluoroethyl)-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide
SMILESCN1C2COCC1CC(NC(=O)c1cn(CC(F)F)c3ccccc13)C2
InChIInChI=1S/C19H23F2N3O2/c1-23-13-6-12(7-14(23)11-26-10-13)22-19(25)16-8-24(9-18(20)21)17-5-3-2-4-15(16)17/h2-5,8,12-14,18H,6-7,9-11H2,1H3,(H,22,25)
InChIKeyUMOLYDQIXXNCLK-UHFFFAOYSA-N
XLogP2.50
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide?
The IUPAC name of 1-(2,2-difluoroethyl)-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide (CID 126842449) is 1-(2,2-difluoroethyl)-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide is CN1C2COCC1CC(NC(=O)c1cn(CC(F)F)c3ccccc13)C2.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide?
The InChIKey is UMOLYDQIXXNCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O2/c1-23-13-6-12(7-14(23)11-26-10-13)22-19(25)16-8-24(9-18(20)21)17-5-3-2-4-15(16)17/h2-5,8,12-14,18H,6-7,9-11H2,1H3,(H,22,25).
What are the key properties of 1-(2,2-difluoroethyl)-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide?
1-(2,2-difluoroethyl)-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide has a molecular weight of 363.41 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide is sourced from PubChem (CID 126842449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).