ethyl 3-[4-cyano-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2-fluorophenyl]propanoate

C28H35FN2O4 — CID 10162987

IUPACethyl 3-[4-cyano-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1cc(OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c(C#N)cc1F
InChIInChI=1S/C28H35FN2O4/c1-4-34-27(33)10-9-22-14-26(23(16-30)13-25(22)29)35-18-24(32)17-31-28(2,3)15-19-11-20-7-5-6-8-21(20)12-19/h5-8,13-14,19,24,31-32H,4,9-12,15,17-18H2,1-3H3/t24-/m1/s1
InChIKeySTTWWZRVCGJXQP-XMMPIXPASA-N
MW482.60 g/mol
LogP4.11
Rot. Bonds12

About ethyl 3-[4-cyano-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2-fluorophenyl]propanoate

ethyl 3-[4-cyano-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2-fluorophenyl]propanoate (PubChem CID 10162987) has the molecular formula C28H35FN2O4 and a molecular weight of 482.60 g/mol. Its IUPAC name is ethyl 3-[4-cyano-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-cyano-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2-fluorophenyl]propanoate
PubChem CID10162987
Molecular FormulaC28H35FN2O4
Molecular Weight482.60 g/mol
Exact Mass482.26
IUPAC Nameethyl 3-[4-cyano-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1cc(OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c(C#N)cc1F
InChIInChI=1S/C28H35FN2O4/c1-4-34-27(33)10-9-22-14-26(23(16-30)13-25(22)29)35-18-24(32)17-31-28(2,3)15-19-11-20-7-5-6-8-21(20)12-19/h5-8,13-14,19,24,31-32H,4,9-12,15,17-18H2,1-3H3/t24-/m1/s1
InChIKeySTTWWZRVCGJXQP-XMMPIXPASA-N
XLogP4.11
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[4-cyano-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2-fluorophenyl]propanoate with MolForge

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Related Compounds

ethyl 3-[4-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2,3-difluorophenyl]propanoate;hydrochloride
CID 10255828
ethyl 4-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]butanoate
CID 11202406
octyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate
CID 10166078
3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;hydrochloride
CID 68607257
ethyl 3-[2-chloro-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate;hydrochloride
CID 10075057
ethyl 5-[4-cyano-3-[(2R)-3-[3-(2,3-dihydro-1H-inden-2-ylmethyl)pentan-3-ylamino]-2-hydroxypropoxy]phenyl]pentanoate
CID 68634420
ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]propyl]-4-fluoro-5-methylphenyl]propanoate
CID 58572430
2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
CID 141397813
ethyl 3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]propanoate
CID 144982050
ethyl 3-[2-[1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-ethoxyphenyl]propanoate
CID 70867374
ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]phenyl]propanoate
CID 58572726
ethyl (E)-3-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]prop-2-enoate
CID 59808961

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-cyano-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-cyano-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2-fluorophenyl]propanoate (CID 10162987) is ethyl 3-[4-cyano-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-cyano-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-cyano-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2-fluorophenyl]propanoate is CCOC(=O)CCc1cc(OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c(C#N)cc1F.
What is the InChIKey of ethyl 3-[4-cyano-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2-fluorophenyl]propanoate?
The InChIKey is STTWWZRVCGJXQP-XMMPIXPASA-N. The full InChI is InChI=1S/C28H35FN2O4/c1-4-34-27(33)10-9-22-14-26(23(16-30)13-25(22)29)35-18-24(32)17-31-28(2,3)15-19-11-20-7-5-6-8-21(20)12-19/h5-8,13-14,19,24,31-32H,4,9-12,15,17-18H2,1-3H3/t24-/m1/s1.
What are the key properties of ethyl 3-[4-cyano-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2-fluorophenyl]propanoate?
ethyl 3-[4-cyano-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2-fluorophenyl]propanoate has a molecular weight of 482.60 g/mol, XLogP of 4.11, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-cyano-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2-fluorophenyl]propanoate is sourced from PubChem (CID 10162987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).