N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-propan-2-ylsulfonylindole-3-carboxamide

C20H27N3O4S — CID 126842445

IUPACN-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-propan-2-ylsulfonylindole-3-carboxamide
SMILESCC(C)S(=O)(=O)n1cc(C(=O)NC2CC3COCC(C2)N3C)c2ccccc21
InChIInChI=1S/C20H27N3O4S/c1-13(2)28(25,26)23-10-18(17-6-4-5-7-19(17)23)20(24)21-14-8-15-11-27-12-16(9-14)22(15)3/h4-7,10,13-16H,8-9,11-12H2,1-3H3,(H,21,24)
InChIKeyWQOYQHFFLJQYOW-UHFFFAOYSA-N
MW405.52 g/mol
LogP1.82
Rot. Bonds4

About N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-propan-2-ylsulfonylindole-3-carboxamide

N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-propan-2-ylsulfonylindole-3-carboxamide (PubChem CID 126842445) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-propan-2-ylsulfonylindole-3-carboxamide.

Molecular Properties

Compound NameN-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-propan-2-ylsulfonylindole-3-carboxamide
PubChem CID126842445
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC NameN-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-propan-2-ylsulfonylindole-3-carboxamide
SMILESCC(C)S(=O)(=O)n1cc(C(=O)NC2CC3COCC(C2)N3C)c2ccccc21
InChIInChI=1S/C20H27N3O4S/c1-13(2)28(25,26)23-10-18(17-6-4-5-7-19(17)23)20(24)21-14-8-15-11-27-12-16(9-14)22(15)3/h4-7,10,13-16H,8-9,11-12H2,1-3H3,(H,21,24)
InChIKeyWQOYQHFFLJQYOW-UHFFFAOYSA-N
XLogP1.82
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-propan-2-ylsulfonylindole-3-carboxamide?
The IUPAC name of N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-propan-2-ylsulfonylindole-3-carboxamide (CID 126842445) is N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-propan-2-ylsulfonylindole-3-carboxamide.
What is the SMILES notation for N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-propan-2-ylsulfonylindole-3-carboxamide?
The canonical SMILES for N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-propan-2-ylsulfonylindole-3-carboxamide is CC(C)S(=O)(=O)n1cc(C(=O)NC2CC3COCC(C2)N3C)c2ccccc21.
What is the InChIKey of N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-propan-2-ylsulfonylindole-3-carboxamide?
The InChIKey is WQOYQHFFLJQYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-13(2)28(25,26)23-10-18(17-6-4-5-7-19(17)23)20(24)21-14-8-15-11-27-12-16(9-14)22(15)3/h4-7,10,13-16H,8-9,11-12H2,1-3H3,(H,21,24).
What are the key properties of N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-propan-2-ylsulfonylindole-3-carboxamide?
N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-propan-2-ylsulfonylindole-3-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-propan-2-ylsulfonylindole-3-carboxamide is sourced from PubChem (CID 126842445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).