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

C17H19NO5 — CID 6923221

IUPAC2-methylpropyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
SMILESCC1=N[C@@]2(O)c3ccccc3C(=O)[C@@]2(O)C1C(=O)OCC(C)C
InChIInChI=1S/C17H19NO5/c1-9(2)8-23-15(20)13-10(3)18-17(22)12-7-5-4-6-11(12)14(19)16(13,17)21/h4-7,9,13,21-22H,8H2,1-3H3/t13?,16-,17+/m0/s1
InChIKeyCEGYPWRUHMHQFK-ZMKYACIDSA-N
MW317.34 g/mol
LogP1.05
Rot. Bonds3

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

2-methylpropyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate (PubChem CID 6923221) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-methylpropyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
PubChem CID6923221
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name2-methylpropyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
SMILESCC1=N[C@@]2(O)c3ccccc3C(=O)[C@@]2(O)C1C(=O)OCC(C)C
InChIInChI=1S/C17H19NO5/c1-9(2)8-23-15(20)13-10(3)18-17(22)12-7-5-4-6-11(12)14(19)16(13,17)21/h4-7,9,13,21-22H,8H2,1-3H3/t13?,16-,17+/m0/s1
InChIKeyCEGYPWRUHMHQFK-ZMKYACIDSA-N
XLogP1.05
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate?
The IUPAC name of 2-methylpropyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate (CID 6923221) is 2-methylpropyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate.
What is the SMILES notation for 2-methylpropyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate?
The canonical SMILES for 2-methylpropyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate is CC1=N[C@@]2(O)c3ccccc3C(=O)[C@@]2(O)C1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate?
The InChIKey is CEGYPWRUHMHQFK-ZMKYACIDSA-N. The full InChI is InChI=1S/C17H19NO5/c1-9(2)8-23-15(20)13-10(3)18-17(22)12-7-5-4-6-11(12)14(19)16(13,17)21/h4-7,9,13,21-22H,8H2,1-3H3/t13?,16-,17+/m0/s1.
What are the key properties of 2-methylpropyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate?
2-methylpropyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate is sourced from PubChem (CID 6923221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).