carbon dioxide;(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-[(4-ethenylphenyl)methyl-methylamino]propan-2-ol

C27H36N2O3 — CID 91221278

IUPACcarbon dioxide;(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-[(4-ethenylphenyl)methyl-methylamino]propan-2-ol
SMILESC=Cc1ccc(CN(C)C[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)cc1.O=C=O
InChIInChI=1S/C26H36N2O.CO2/c1-5-20-10-12-21(13-11-20)18-28(4)19-25(29)17-27-26(2,3)16-22-14-23-8-6-7-9-24(23)15-22;2-1-3/h5-13,22,25,27,29H,1,14-19H2,2-4H3;/t25-;/m1./s1
InChIKeyBTQUCPNOBRRJCC-VQIWEWKSSA-N
MW436.60 g/mol
LogP3.71
Rot. Bonds10

About carbon dioxide;(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-[(4-ethenylphenyl)methyl-methylamino]propan-2-ol

carbon dioxide;(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-[(4-ethenylphenyl)methyl-methylamino]propan-2-ol (PubChem CID 91221278) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is carbon dioxide;(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-[(4-ethenylphenyl)methyl-methylamino]propan-2-ol.

Molecular Properties

Compound Namecarbon dioxide;(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-[(4-ethenylphenyl)methyl-methylamino]propan-2-ol
PubChem CID91221278
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Namecarbon dioxide;(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-[(4-ethenylphenyl)methyl-methylamino]propan-2-ol
SMILESC=Cc1ccc(CN(C)C[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)cc1.O=C=O
InChIInChI=1S/C26H36N2O.CO2/c1-5-20-10-12-21(13-11-20)18-28(4)19-25(29)17-27-26(2,3)16-22-14-23-8-6-7-9-24(23)15-22;2-1-3/h5-13,22,25,27,29H,1,14-19H2,2-4H3;/t25-;/m1./s1
InChIKeyBTQUCPNOBRRJCC-VQIWEWKSSA-N
XLogP3.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-(dimethylamino)propan-2-ol
CID 143905658
(E)-3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]prop-2-enoic acid
CID 67059319
4-bromo-N-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-N-methylbenzenesulfonamide
CID 67059029
3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-methylphenyl]propanal
CID 143905211
CID 89119201
CID 89119201
3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]propanoic acid
CID 143905337
2-[4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-3-ethylphenyl]phenyl]acetic acid
CID 143905676
3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-fluorophenyl]propanal
CID 143905254
3-[4-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]propanoic acid
CID 163627702
2-[3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]acetic acid
CID 143905081
5-bromo-N-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-2-methoxy-N-methylbenzenesulfonamide
CID 59162768
3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
CID 59162117

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-[(4-ethenylphenyl)methyl-methylamino]propan-2-ol?
The IUPAC name of carbon dioxide;(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-[(4-ethenylphenyl)methyl-methylamino]propan-2-ol (CID 91221278) is carbon dioxide;(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-[(4-ethenylphenyl)methyl-methylamino]propan-2-ol.
What is the SMILES notation for carbon dioxide;(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-[(4-ethenylphenyl)methyl-methylamino]propan-2-ol?
The canonical SMILES for carbon dioxide;(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-[(4-ethenylphenyl)methyl-methylamino]propan-2-ol is C=Cc1ccc(CN(C)C[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)cc1.O=C=O.
What is the InChIKey of carbon dioxide;(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-[(4-ethenylphenyl)methyl-methylamino]propan-2-ol?
The InChIKey is BTQUCPNOBRRJCC-VQIWEWKSSA-N. The full InChI is InChI=1S/C26H36N2O.CO2/c1-5-20-10-12-21(13-11-20)18-28(4)19-25(29)17-27-26(2,3)16-22-14-23-8-6-7-9-24(23)15-22;2-1-3/h5-13,22,25,27,29H,1,14-19H2,2-4H3;/t25-;/m1./s1.
What are the key properties of carbon dioxide;(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-[(4-ethenylphenyl)methyl-methylamino]propan-2-ol?
carbon dioxide;(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-[(4-ethenylphenyl)methyl-methylamino]propan-2-ol has a molecular weight of 436.60 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(2R)-1-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-[(4-ethenylphenyl)methyl-methylamino]propan-2-ol is sourced from PubChem (CID 91221278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).