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

C29H38N2O4 — CID 11202406

IUPACethyl 4-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]butanoate
SMILESCCOC(=O)CCCc1cccc(C#N)c1OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1
InChIInChI=1S/C29H38N2O4/c1-4-34-27(33)14-8-12-22-11-7-13-25(18-30)28(22)35-20-26(32)19-31-29(2,3)17-21-15-23-9-5-6-10-24(23)16-21/h5-7,9-11,13,21,26,31-32H,4,8,12,14-17,19-20H2,1-3H3/t26-/m1/s1
InChIKeyAFHBDQYKGPLUBI-AREMUKBSSA-N
MW478.63 g/mol
LogP4.36
Rot. Bonds13

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

ethyl 4-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]butanoate (PubChem CID 11202406) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is ethyl 4-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]butanoate
PubChem CID11202406
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Nameethyl 4-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]butanoate
SMILESCCOC(=O)CCCc1cccc(C#N)c1OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1
InChIInChI=1S/C29H38N2O4/c1-4-34-27(33)14-8-12-22-11-7-13-25(18-30)28(22)35-20-26(32)19-31-29(2,3)17-21-15-23-9-5-6-10-24(23)16-21/h5-7,9-11,13,21,26,31-32H,4,8,12,14-17,19-20H2,1-3H3/t26-/m1/s1
InChIKeyAFHBDQYKGPLUBI-AREMUKBSSA-N
XLogP4.36
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
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
2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
CID 141397813
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 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
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
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 5-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-propan-2-yloxyphenyl]pentanoate
CID 58572612
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
methyl 4-[2-[(1R)-1-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]butanoate
CID 67423098
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]butanoate?
The IUPAC name of 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) is ethyl 4-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]butanoate.
What is the SMILES notation for ethyl 4-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]butanoate?
The canonical SMILES for ethyl 4-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]butanoate is CCOC(=O)CCCc1cccc(C#N)c1OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1.
What is the InChIKey of ethyl 4-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]butanoate?
The InChIKey is AFHBDQYKGPLUBI-AREMUKBSSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-4-34-27(33)14-8-12-22-11-7-13-25(18-30)28(22)35-20-26(32)19-31-29(2,3)17-21-15-23-9-5-6-10-24(23)16-21/h5-7,9-11,13,21,26,31-32H,4,8,12,14-17,19-20H2,1-3H3/t26-/m1/s1.
What are the key properties of ethyl 4-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]butanoate?
ethyl 4-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]butanoate has a molecular weight of 478.63 g/mol, XLogP of 4.36, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]butanoate is sourced from PubChem (CID 11202406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).