[(3aR,8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] acetate;(E)-but-2-enedioic acid

C19H23N3O8 — CID 67704180

IUPAC[(3aR,8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] acetate;(E)-but-2-enedioic acid
SMILESCC(=O)Oc1cc([N+](=O)[O-])c2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H19N3O4.C4H4O4/c1-9(19)22-10-7-11-13(12(8-10)18(20)21)17(4)14-15(11,2)5-6-16(14)3;5-3(6)1-2-4(7)8/h7-8,14H,5-6H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-,15+;/m1./s1
InChIKeyQHOQLVTZHCFNNY-YWNVCFPDSA-N
MW421.41 g/mol
LogP1.60
Rot. Bonds4

About [(3aR,8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] acetate;(E)-but-2-enedioic acid

[(3aR,8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] acetate;(E)-but-2-enedioic acid (PubChem CID 67704180) has the molecular formula C19H23N3O8 and a molecular weight of 421.41 g/mol. Its IUPAC name is [(3aR,8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] acetate;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name[(3aR,8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] acetate;(E)-but-2-enedioic acid
PubChem CID67704180
Molecular FormulaC19H23N3O8
Molecular Weight421.41 g/mol
Exact Mass421.15
IUPAC Name[(3aR,8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] acetate;(E)-but-2-enedioic acid
SMILESCC(=O)Oc1cc([N+](=O)[O-])c2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H19N3O4.C4H4O4/c1-9(19)22-10-7-11-13(12(8-10)18(20)21)17(4)14-15(11,2)5-6-16(14)3;5-3(6)1-2-4(7)8/h7-8,14H,5-6H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-,15+;/m1./s1
InChIKeyQHOQLVTZHCFNNY-YWNVCFPDSA-N
XLogP1.60
TPSA150.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] acetate;(E)-but-2-enedioic acid?
The IUPAC name of [(3aR,8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] acetate;(E)-but-2-enedioic acid (CID 67704180) is [(3aR,8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] acetate;(E)-but-2-enedioic acid.
What is the SMILES notation for [(3aR,8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] acetate;(E)-but-2-enedioic acid?
The canonical SMILES for [(3aR,8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] acetate;(E)-but-2-enedioic acid is CC(=O)Oc1cc([N+](=O)[O-])c2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of [(3aR,8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] acetate;(E)-but-2-enedioic acid?
The InChIKey is QHOQLVTZHCFNNY-YWNVCFPDSA-N. The full InChI is InChI=1S/C15H19N3O4.C4H4O4/c1-9(19)22-10-7-11-13(12(8-10)18(20)21)17(4)14-15(11,2)5-6-16(14)3;5-3(6)1-2-4(7)8/h7-8,14H,5-6H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-,15+;/m1./s1.
What are the key properties of [(3aR,8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] acetate;(E)-but-2-enedioic acid?
[(3aR,8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] acetate;(E)-but-2-enedioic acid has a molecular weight of 421.41 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8bS)-3,4,8b-trimethyl-5-nitro-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] acetate;(E)-but-2-enedioic acid is sourced from PubChem (CID 67704180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).