propyl (3R,3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate

C16H17NO5 — CID 7098799

IUPACpropyl (3R,3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
SMILESCCCOC(=O)[C@@H]1C(C)=N[C@]2(O)c3ccccc3C(=O)[C@@]12O
InChIInChI=1S/C16H17NO5/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/h4-7,12,20-21H,3,8H2,1-2H3/t12-,15-,16-/m0/s1
InChIKeyCWHIRGUKWMSOIB-RCBQFDQVSA-N
MW303.31 g/mol
LogP0.80
Rot. Bonds3

About propyl (3R,3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate

propyl (3R,3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate (PubChem CID 7098799) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is propyl (3R,3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropyl (3R,3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
PubChem CID7098799
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namepropyl (3R,3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
SMILESCCCOC(=O)[C@@H]1C(C)=N[C@]2(O)c3ccccc3C(=O)[C@@]12O
InChIInChI=1S/C16H17NO5/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/h4-7,12,20-21H,3,8H2,1-2H3/t12-,15-,16-/m0/s1
InChIKeyCWHIRGUKWMSOIB-RCBQFDQVSA-N
XLogP0.80
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl (3R,3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate?
The IUPAC name of propyl (3R,3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate (CID 7098799) is propyl (3R,3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate.
What is the SMILES notation for propyl (3R,3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate?
The canonical SMILES for propyl (3R,3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate is CCCOC(=O)[C@@H]1C(C)=N[C@]2(O)c3ccccc3C(=O)[C@@]12O.
What is the InChIKey of propyl (3R,3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate?
The InChIKey is CWHIRGUKWMSOIB-RCBQFDQVSA-N. The full InChI is InChI=1S/C16H17NO5/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/h4-7,12,20-21H,3,8H2,1-2H3/t12-,15-,16-/m0/s1.
What are the key properties of propyl (3R,3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate?
propyl (3R,3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate has a molecular weight of 303.31 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (3R,3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate is sourced from PubChem (CID 7098799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).