methyl (E)-4-[(5,6-dimethyl-3H-indene-1-carbonyl)amino]but-2-enoate

C17H19NO3 — CID 157358336

IUPACmethyl (E)-4-[(5,6-dimethyl-3H-indene-1-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1=CCc2cc(C)c(C)cc21
InChIInChI=1S/C17H19NO3/c1-11-9-13-6-7-14(15(13)10-12(11)2)17(20)18-8-4-5-16(19)21-3/h4-5,7,9-10H,6,8H2,1-3H3,(H,18,20)/b5-4+
InChIKeyVXGJQLSZHKYVLY-SNAWJCMRSA-N
MW285.34 g/mol
LogP2.09
Rot. Bonds4

About methyl (E)-4-[(5,6-dimethyl-3H-indene-1-carbonyl)amino]but-2-enoate

methyl (E)-4-[(5,6-dimethyl-3H-indene-1-carbonyl)amino]but-2-enoate (PubChem CID 157358336) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl (E)-4-[(5,6-dimethyl-3H-indene-1-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(5,6-dimethyl-3H-indene-1-carbonyl)amino]but-2-enoate
PubChem CID157358336
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Namemethyl (E)-4-[(5,6-dimethyl-3H-indene-1-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1=CCc2cc(C)c(C)cc21
InChIInChI=1S/C17H19NO3/c1-11-9-13-6-7-14(15(13)10-12(11)2)17(20)18-8-4-5-16(19)21-3/h4-5,7,9-10H,6,8H2,1-3H3,(H,18,20)/b5-4+
InChIKeyVXGJQLSZHKYVLY-SNAWJCMRSA-N
XLogP2.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5,6-trimethyl-N-[(E)-4-oxopent-2-enyl]-3H-indene-1-carboxamide
CID 159477869
methyl (E)-4-[(4-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]but-2-enoate
CID 146141937
methyl (E)-4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]but-2-enoate
CID 146141922
methyl (E)-4-[[2-(cyclopropylamino)-5-methylbenzoyl]amino]but-2-enoate
CID 146141811
methyl (E)-4-[[4-(2-hydroxyethoxy)benzoyl]amino]but-2-enoate
CID 146099757
methyl (E)-4-[(2-ethoxy-6-methylpyridine-3-carbonyl)amino]but-2-enoate
CID 146141917
methyl (E)-4-[[2-[4-(methylcarbamoyl)phenyl]acetyl]amino]but-2-enoate
CID 154876934
methyl (E)-4-[(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinoline-4-carbonyl)amino]but-2-enoate
CID 167813098
methyl (E)-4-[(5-cyclobutyl-1,2-oxazole-3-carbonyl)amino]but-2-enoate
CID 154876855
methyl (E)-4-[(5-methyl-2-phenylfuran-3-carbonyl)amino]but-2-enoate
CID 118667836
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
methyl (E)-4-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]but-2-enoate
CID 146099779

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(5,6-dimethyl-3H-indene-1-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(5,6-dimethyl-3H-indene-1-carbonyl)amino]but-2-enoate (CID 157358336) is methyl (E)-4-[(5,6-dimethyl-3H-indene-1-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(5,6-dimethyl-3H-indene-1-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(5,6-dimethyl-3H-indene-1-carbonyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)C1=CCc2cc(C)c(C)cc21.
What is the InChIKey of methyl (E)-4-[(5,6-dimethyl-3H-indene-1-carbonyl)amino]but-2-enoate?
The InChIKey is VXGJQLSZHKYVLY-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H19NO3/c1-11-9-13-6-7-14(15(13)10-12(11)2)17(20)18-8-4-5-16(19)21-3/h4-5,7,9-10H,6,8H2,1-3H3,(H,18,20)/b5-4+.
What are the key properties of methyl (E)-4-[(5,6-dimethyl-3H-indene-1-carbonyl)amino]but-2-enoate?
methyl (E)-4-[(5,6-dimethyl-3H-indene-1-carbonyl)amino]but-2-enoate has a molecular weight of 285.34 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(5,6-dimethyl-3H-indene-1-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 157358336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).