methyl 3-[1-[2-hydroxyethyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C23H27NO3 — CID 76837942

IUPACmethyl 3-[1-[2-hydroxyethyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)CCC2N(CCO)CCc1ccccc1
InChIInChI=1S/C23H27NO3/c1-27-23(26)12-8-19-7-10-21-20(17-19)9-11-22(21)24(15-16-25)14-13-18-5-3-2-4-6-18/h2-8,10,12,17,22,25H,9,11,13-16H2,1H3
InChIKeyKNNNBLJNDUXUGY-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.40
Rot. Bonds8

About methyl 3-[1-[2-hydroxyethyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

methyl 3-[1-[2-hydroxyethyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 76837942) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is methyl 3-[1-[2-hydroxyethyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-hydroxyethyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID76837942
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Namemethyl 3-[1-[2-hydroxyethyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)CCC2N(CCO)CCc1ccccc1
InChIInChI=1S/C23H27NO3/c1-27-23(26)12-8-19-7-10-21-20(17-19)9-11-22(21)24(15-16-25)14-13-18-5-3-2-4-6-18/h2-8,10,12,17,22,25H,9,11,13-16H2,1H3
InChIKeyKNNNBLJNDUXUGY-UHFFFAOYSA-N
XLogP3.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[1-[2-(2-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614513
methyl 3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838896
methyl 3-[1-[2-(2,5-dimethylphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76837948
methyl (E)-3-[1-[2-hydroxyethyl-[2-(3-methylphenoxy)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614509
methyl 3-[1-[2-(3-fluorophenoxy)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838029
(E)-3-[1-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58614328
(E)-N-hydroxy-3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614521
N-hydroxy-3-[(1S)-1-[2-hydroxyethyl-[2-(2-methylphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 173194718
N-hydroxy-3-[(1S)-1-[3-hydroxypropyl-[2-(4-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 90969801
4-[[2-(1H-indol-3-yl)ethyl-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1H-pyrrole-2-carboxylic acid
CID 58614522
3-[(1S)-1-[2-(2,5-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 173194731
methyl 3-[1-[2-(1-methylindol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838524

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-hydroxyethyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1-[2-hydroxyethyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 76837942) is methyl 3-[1-[2-hydroxyethyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-[2-hydroxyethyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-[2-hydroxyethyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)CCC2N(CCO)CCc1ccccc1.
What is the InChIKey of methyl 3-[1-[2-hydroxyethyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is KNNNBLJNDUXUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-27-23(26)12-8-19-7-10-21-20(17-19)9-11-22(21)24(15-16-25)14-13-18-5-3-2-4-6-18/h2-8,10,12,17,22,25H,9,11,13-16H2,1H3.
What are the key properties of methyl 3-[1-[2-hydroxyethyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl 3-[1-[2-hydroxyethyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 365.47 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-hydroxyethyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 76837942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).