methyl (E)-3-[(1R)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C19H27NO3 — CID 58614505

IUPACmethyl (E)-3-[(1R)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CC[C@H]2N[C@H](CO)CC(C)C
InChIInChI=1S/C19H27NO3/c1-13(2)10-16(12-21)20-18-8-6-15-11-14(4-7-17(15)18)5-9-19(22)23-3/h4-5,7,9,11,13,16,18,20-21H,6,8,10,12H2,1-3H3/b9-5+/t16-,18+/m0/s1
InChIKeyLSHYNBHXAHSZKF-GISPFACUSA-N
MW317.43 g/mol
LogP2.86
Rot. Bonds7

About methyl (E)-3-[(1R)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

methyl (E)-3-[(1R)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 58614505) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is methyl (E)-3-[(1R)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1R)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID58614505
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Namemethyl (E)-3-[(1R)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CC[C@H]2N[C@H](CO)CC(C)C
InChIInChI=1S/C19H27NO3/c1-13(2)10-16(12-21)20-18-8-6-15-11-14(4-7-17(15)18)5-9-19(22)23-3/h4-5,7,9,11,13,16,18,20-21H,6,8,10,12H2,1-3H3/b9-5+/t16-,18+/m0/s1
InChIKeyLSHYNBHXAHSZKF-GISPFACUSA-N
XLogP2.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[(1R)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-[1-(2-pyridin-4-ylethylamino)-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58613989
methyl 3-[1-[2-(3,5-dimethoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76837961
methyl 3-[1-[2-(2-methylphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838391
N-hydroxy-3-[(1R)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 91259387
methyl 3-[1-[2-(2-chlorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838007
methyl 3-[1-[2-(2-methoxyphenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76838247
methyl 3-[1-[(5-methylpyrazin-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76837917
methyl (E)-3-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614548
(E)-N-hydroxy-3-[1-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614321
tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 165051742
2-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]propane-1,3-diol
CID 79740783
2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-4-methylpentan-1-ol
CID 79238909

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1R)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1R)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 58614505) is methyl (E)-3-[(1R)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1R)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1R)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)CC[C@H]2N[C@H](CO)CC(C)C.
What is the InChIKey of methyl (E)-3-[(1R)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is LSHYNBHXAHSZKF-GISPFACUSA-N. The full InChI is InChI=1S/C19H27NO3/c1-13(2)10-16(12-21)20-18-8-6-15-11-14(4-7-17(15)18)5-9-19(22)23-3/h4-5,7,9,11,13,16,18,20-21H,6,8,10,12H2,1-3H3/b9-5+/t16-,18+/m0/s1.
What are the key properties of methyl (E)-3-[(1R)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl (E)-3-[(1R)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 317.43 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1R)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 58614505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).