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

C26H35FN2O2S — CID 143905254

IUPAC3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-fluorophenyl]propanal
SMILESCN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)Sc1ccc(CCC=O)c(F)c1
InChIInChI=1S/C26H35FN2O2S/c1-26(2,16-19-13-21-7-4-5-8-22(21)14-19)28-17-23(31)18-29(3)32-24-11-10-20(9-6-12-30)25(27)15-24/h4-5,7-8,10-12,15,19,23,28,31H,6,9,13-14,16-18H2,1-3H3
InChIKeyVGLVKRYEARPNIW-UHFFFAOYSA-N
MW458.64 g/mol
LogP4.43
Rot. Bonds12

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

3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-fluorophenyl]propanal (PubChem CID 143905254) has the molecular formula C26H35FN2O2S and a molecular weight of 458.64 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-fluorophenyl]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-fluorophenyl]propanal
PubChem CID143905254
Molecular FormulaC26H35FN2O2S
Molecular Weight458.64 g/mol
Exact Mass458.24
IUPAC Name3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-fluorophenyl]propanal
SMILESCN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)Sc1ccc(CCC=O)c(F)c1
InChIInChI=1S/C26H35FN2O2S/c1-26(2,16-19-13-21-7-4-5-8-22(21)14-19)28-17-23(31)18-29(3)32-24-11-10-20(9-6-12-30)25(27)15-24/h4-5,7-8,10-12,15,19,23,28,31H,6,9,13-14,16-18H2,1-3H3
InChIKeyVGLVKRYEARPNIW-UHFFFAOYSA-N
XLogP4.43
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.43
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-methylphenyl]propanal
CID 143905211
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-[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
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
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
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
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
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
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

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-fluorophenyl]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-fluorophenyl]propanal (CID 143905254) is 3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-fluorophenyl]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-fluorophenyl]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-fluorophenyl]propanal is CN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)Sc1ccc(CCC=O)c(F)c1.
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-fluorophenyl]propanal?
The InChIKey is VGLVKRYEARPNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O2S/c1-26(2,16-19-13-21-7-4-5-8-22(21)14-19)28-17-23(31)18-29(3)32-24-11-10-20(9-6-12-30)25(27)15-24/h4-5,7-8,10-12,15,19,23,28,31H,6,9,13-14,16-18H2,1-3H3.
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-fluorophenyl]propanal?
3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-2-fluorophenyl]propanal has a molecular weight of 458.64 g/mol, XLogP of 4.43, 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-fluorophenyl]propanal is sourced from PubChem (CID 143905254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).