3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-methylphenyl]propanal

C27H38N2O2S — CID 143905211

IUPAC3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-methylphenyl]propanal
SMILESCc1cc(SN(C)CC(O)CNC(C)(C)CC2Cc3ccccc3C2)ccc1CCC=O
InChIInChI=1S/C27H38N2O2S/c1-20-14-26(12-11-22(20)10-7-13-30)32-29(4)19-25(31)18-28-27(2,3)17-21-15-23-8-5-6-9-24(23)16-21/h5-6,8-9,11-14,21,25,28,31H,7,10,15-19H2,1-4H3
InChIKeyDVOYBYLHCSAAFO-UHFFFAOYSA-N
MW454.68 g/mol
LogP4.60
Rot. Bonds12

About 3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-methylphenyl]propanal

3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-methylphenyl]propanal (PubChem CID 143905211) has the molecular formula C27H38N2O2S and a molecular weight of 454.68 g/mol. Its IUPAC name is 3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-methylphenyl]propanal.

Molecular Properties

Compound Name3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-methylphenyl]propanal
PubChem CID143905211
Molecular FormulaC27H38N2O2S
Molecular Weight454.68 g/mol
Exact Mass454.27
IUPAC Name3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-methylphenyl]propanal
SMILESCc1cc(SN(C)CC(O)CNC(C)(C)CC2Cc3ccccc3C2)ccc1CCC=O
InChIInChI=1S/C27H38N2O2S/c1-20-14-26(12-11-22(20)10-7-13-30)32-29(4)19-25(31)18-28-27(2,3)17-21-15-23-8-5-6-9-24(23)16-21/h5-6,8-9,11-14,21,25,28,31H,7,10,15-19H2,1-4H3
InChIKeyDVOYBYLHCSAAFO-UHFFFAOYSA-N
XLogP4.60
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.68
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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
1-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-(dimethylamino)propan-2-ol
CID 143905658
3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-methylphenyl]propanal
CID 88892613
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
5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]pyridine-3-carboxylic acid
CID 143905678
4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]benzoic acid
CID 143905468
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-[3,5-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
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
3-[5-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid
CID 143905476
3-[3-[2-chloro-5-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylthiophen-3-yl]phenyl]propanoic acid
CID 143905310

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-methylphenyl]propanal?
The IUPAC name of 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) is 3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-methylphenyl]propanal.
What is the SMILES notation for 3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-methylphenyl]propanal?
The canonical SMILES for 3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-methylphenyl]propanal is Cc1cc(SN(C)CC(O)CNC(C)(C)CC2Cc3ccccc3C2)ccc1CCC=O.
What is the InChIKey of 3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-methylphenyl]propanal?
The InChIKey is DVOYBYLHCSAAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2S/c1-20-14-26(12-11-22(20)10-7-13-30)32-29(4)19-25(31)18-28-27(2,3)17-21-15-23-8-5-6-9-24(23)16-21/h5-6,8-9,11-14,21,25,28,31H,7,10,15-19H2,1-4H3.
What are the key properties of 3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-methylphenyl]propanal?
3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-methylphenyl]propanal has a molecular weight of 454.68 g/mol, XLogP of 4.60, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-methylphenyl]propanal is sourced from PubChem (CID 143905211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).