dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate

C15H18N2O4 — CID 101206326

IUPACdimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
SMILESCOC(=O)N1CC[C@]2(C)c3ccccc3N(C(=O)OC)[C@H]12
InChIInChI=1S/C15H18N2O4/c1-15-8-9-16(13(18)20-2)12(15)17(14(19)21-3)11-7-5-4-6-10(11)15/h4-7,12H,8-9H2,1-3H3/t12-,15+/m0/s1
InChIKeyUHENTXAZABIVFS-SWLSCSKDSA-N
MW290.32 g/mol
LogP2.33
Rot. Bonds

About dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate

dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate (PubChem CID 101206326) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
PubChem CID101206326
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namedimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
SMILESCOC(=O)N1CC[C@]2(C)c3ccccc3N(C(=O)OC)[C@H]12
InChIInChI=1S/C15H18N2O4/c1-15-8-9-16(13(18)20-2)12(15)17(14(19)21-3)11-7-5-4-6-10(11)15/h4-7,12H,8-9H2,1-3H3/t12-,15+/m0/s1
InChIKeyUHENTXAZABIVFS-SWLSCSKDSA-N
XLogP2.33
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate?
The IUPAC name of dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate (CID 101206326) is dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate?
The canonical SMILES for dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate is COC(=O)N1CC[C@]2(C)c3ccccc3N(C(=O)OC)[C@H]12.
What is the InChIKey of dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate?
The InChIKey is UHENTXAZABIVFS-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-15-8-9-16(13(18)20-2)12(15)17(14(19)21-3)11-7-5-4-6-10(11)15/h4-7,12H,8-9H2,1-3H3/t12-,15+/m0/s1.
What are the key properties of dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate?
dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate has a molecular weight of 290.32 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate is sourced from PubChem (CID 101206326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).