carbon dioxide;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indol-2-yl)ethanone;1H-indene;hydrochloride

C38H51ClN4O3 — CID 162094009

IUPACcarbon dioxide;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indol-2-yl)ethanone;1H-indene;hydrochloride
SMILESC1=Cc2ccccc2C1.CC1(C)[C@H](CC(=O)c2cc3ccccc3[nH]2)C2CCN1CC2.CC1(C)[C@H](N)C2CCN1CC2.Cl.O=C=O
InChIInChI=1S/C19H24N2O.C9H18N2.C9H8.CO2.ClH/c1-19(2)15(13-7-9-21(19)10-8-13)12-18(22)17-11-14-5-3-4-6-16(14)20-17;1-9(2)8(10)7-3-5-11(9)6-4-7;1-2-5-9-7-3-6-8(9)4-1;2-1-3;/h3-6,11,13,15,20H,7-10,12H2,1-2H3;7-8H,3-6,10H2,1-2H3;1-6H,7H2;;1H/t15-;8-;;;/m11.../s1
InChIKeySXGXOBAOKFGJMX-NMEGYYQBSA-N
MW647.30 g/mol
LogP6.77
Rot. Bonds3

About carbon dioxide;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indol-2-yl)ethanone;1H-indene;hydrochloride

carbon dioxide;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indol-2-yl)ethanone;1H-indene;hydrochloride (PubChem CID 162094009) has the molecular formula C38H51ClN4O3 and a molecular weight of 647.30 g/mol. Its IUPAC name is carbon dioxide;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indol-2-yl)ethanone;1H-indene;hydrochloride.

Molecular Properties

Compound Namecarbon dioxide;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indol-2-yl)ethanone;1H-indene;hydrochloride
PubChem CID162094009
Molecular FormulaC38H51ClN4O3
Molecular Weight647.30 g/mol
Exact Mass646.36
IUPAC Namecarbon dioxide;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indol-2-yl)ethanone;1H-indene;hydrochloride
SMILESC1=Cc2ccccc2C1.CC1(C)[C@H](CC(=O)c2cc3ccccc3[nH]2)C2CCN1CC2.CC1(C)[C@H](N)C2CCN1CC2.Cl.O=C=O
InChIInChI=1S/C19H24N2O.C9H18N2.C9H8.CO2.ClH/c1-19(2)15(13-7-9-21(19)10-8-13)12-18(22)17-11-14-5-3-4-6-16(14)20-17;1-9(2)8(10)7-3-5-11(9)6-4-7;1-2-5-9-7-3-6-8(9)4-1;2-1-3;/h3-6,11,13,15,20H,7-10,12H2,1-2H3;7-8H,3-6,10H2,1-2H3;1-6H,7H2;;1H/t15-;8-;;;/m11.../s1
InChIKeySXGXOBAOKFGJMX-NMEGYYQBSA-N
XLogP6.77
TPSA99.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.30
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze carbon dioxide;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indol-2-yl)ethanone;1H-indene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indol-2-yl)ethanone;1H-indene;hydrochloride?
The IUPAC name of carbon dioxide;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indol-2-yl)ethanone;1H-indene;hydrochloride (CID 162094009) is carbon dioxide;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indol-2-yl)ethanone;1H-indene;hydrochloride.
What is the SMILES notation for carbon dioxide;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indol-2-yl)ethanone;1H-indene;hydrochloride?
The canonical SMILES for carbon dioxide;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indol-2-yl)ethanone;1H-indene;hydrochloride is C1=Cc2ccccc2C1.CC1(C)[C@H](CC(=O)c2cc3ccccc3[nH]2)C2CCN1CC2.CC1(C)[C@H](N)C2CCN1CC2.Cl.O=C=O.
What is the InChIKey of carbon dioxide;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indol-2-yl)ethanone;1H-indene;hydrochloride?
The InChIKey is SXGXOBAOKFGJMX-NMEGYYQBSA-N. The full InChI is InChI=1S/C19H24N2O.C9H18N2.C9H8.CO2.ClH/c1-19(2)15(13-7-9-21(19)10-8-13)12-18(22)17-11-14-5-3-4-6-16(14)20-17;1-9(2)8(10)7-3-5-11(9)6-4-7;1-2-5-9-7-3-6-8(9)4-1;2-1-3;/h3-6,11,13,15,20H,7-10,12H2,1-2H3;7-8H,3-6,10H2,1-2H3;1-6H,7H2;;1H/t15-;8-;;;/m11.../s1.
What are the key properties of carbon dioxide;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indol-2-yl)ethanone;1H-indene;hydrochloride?
carbon dioxide;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indol-2-yl)ethanone;1H-indene;hydrochloride has a molecular weight of 647.30 g/mol, XLogP of 6.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-amine;2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indol-2-yl)ethanone;1H-indene;hydrochloride is sourced from PubChem (CID 162094009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).