prop-2-enyl (3aS,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate

C16H15NO5 — CID 7205794

IUPACprop-2-enyl (3aS,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
SMILESC=CCOC(=O)C1C(C)=N[C@]2(O)c3ccccc3C(=O)[C@]12O
InChIInChI=1S/C16H15NO5/c1-3-8-22-14(19)12-9(2)17-16(21)11-7-5-4-6-10(11)13(18)15(12,16)20/h3-7,12,20-21H,1,8H2,2H3/t12?,15-,16+/m1/s1
InChIKeyKNVXOURJVLCSHD-AGIABQAESA-N
MW301.30 g/mol
LogP0.58
Rot. Bonds3

About prop-2-enyl (3aS,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate

prop-2-enyl (3aS,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate (PubChem CID 7205794) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is prop-2-enyl (3aS,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3aS,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
PubChem CID7205794
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Nameprop-2-enyl (3aS,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
SMILESC=CCOC(=O)C1C(C)=N[C@]2(O)c3ccccc3C(=O)[C@]12O
InChIInChI=1S/C16H15NO5/c1-3-8-22-14(19)12-9(2)17-16(21)11-7-5-4-6-10(11)13(18)15(12,16)20/h3-7,12,20-21H,1,8H2,2H3/t12?,15-,16+/m1/s1
InChIKeyKNVXOURJVLCSHD-AGIABQAESA-N
XLogP0.58
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl (3R,3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
CID 7098799
2-methylpropyl 3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
CID 78423212
2-methylpropyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
CID 6923221
butyl (3S,3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
CID 7000417
propan-2-yl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
CID 6974474
3-acetyl-3a,8b-dihydroxy-2-methyl-3H-indeno[1,2-b]pyrrol-4-one
CID 78435463
prop-2-enyl 7-methyl-2,4-dioxo-5-phenyl-5,6-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 91896161
ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
methyl (3aS,8bS)-8b-hydroxy-2-(4-methylphenyl)-4-oxo-3H-indeno[1,2-b]pyrrole-3a-carboxylate
CID 132608814
bis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 3481681
prop-2-enyl 3-oxo-1-phenyl-2-benzofuran-1-carboxylate
CID 102266534
prop-2-enyl 9,10-dioxoanthracene-2-carboxylate
CID 59816781

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3aS,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate?
The IUPAC name of prop-2-enyl (3aS,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate (CID 7205794) is prop-2-enyl (3aS,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate.
What is the SMILES notation for prop-2-enyl (3aS,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate?
The canonical SMILES for prop-2-enyl (3aS,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate is C=CCOC(=O)C1C(C)=N[C@]2(O)c3ccccc3C(=O)[C@]12O.
What is the InChIKey of prop-2-enyl (3aS,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate?
The InChIKey is KNVXOURJVLCSHD-AGIABQAESA-N. The full InChI is InChI=1S/C16H15NO5/c1-3-8-22-14(19)12-9(2)17-16(21)11-7-5-4-6-10(11)13(18)15(12,16)20/h3-7,12,20-21H,1,8H2,2H3/t12?,15-,16+/m1/s1.
What are the key properties of prop-2-enyl (3aS,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate?
prop-2-enyl (3aS,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3aS,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate is sourced from PubChem (CID 7205794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).