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

C30H40N4O6 — CID 160561071

IUPACbis((3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol);(E)-but-2-enedioic acid
SMILESCN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12.CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C13H18N2O.C4H4O4/c2*1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13;5-3(6)1-2-4(7)8/h2*4-5,8,12,16H,6-7H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*12-,13+;/m11./s1
InChIKeyFFALCDJCVGJMML-KDXWCNMESA-N
MW552.67 g/mol
LogP3.23
Rot. Bonds2

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

bis((3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol);(E)-but-2-enedioic acid (PubChem CID 160561071) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is bis((3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol);(E)-but-2-enedioic acid.

Molecular Properties

Compound Namebis((3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol);(E)-but-2-enedioic acid
PubChem CID160561071
Molecular FormulaC30H40N4O6
Molecular Weight552.67 g/mol
Exact Mass552.29
IUPAC Namebis((3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol);(E)-but-2-enedioic acid
SMILESCN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12.CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C13H18N2O.C4H4O4/c2*1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13;5-3(6)1-2-4(7)8/h2*4-5,8,12,16H,6-7H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*12-,13+;/m11./s1
InChIKeyFFALCDJCVGJMML-KDXWCNMESA-N
XLogP3.23
TPSA128.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis((3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol);(E)-but-2-enedioic acid with MolForge

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Related Compounds

Eseroline
CID 119198
Sdccgsbi-0050536.P002
CID 6714004
Lopac-E-100
CID 6603831
(-)-Eseroline fumarate
CID 11957551
(8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(E)-but-2-enedioic acid
CID 14107708
(3Ar,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(E)-but-2-enedioic acid
CID 16219298
Pyrrolo[2,3-b]indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, (3aS-cis)-
CID 1250
(+)-Eseroline
CID 5748694
(8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol
CID 14107709
CID 45479742
CID 45479742
(3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol
CID 7015679
Eseroline salicylate
CID 3085424

Frequently Asked Questions

What is the IUPAC name of bis((3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol);(E)-but-2-enedioic acid?
The IUPAC name of bis((3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol);(E)-but-2-enedioic acid (CID 160561071) is bis((3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol);(E)-but-2-enedioic acid.
What is the SMILES notation for bis((3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol);(E)-but-2-enedioic acid?
The canonical SMILES for bis((3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol);(E)-but-2-enedioic acid is CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12.CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol);(E)-but-2-enedioic acid?
The InChIKey is FFALCDJCVGJMML-KDXWCNMESA-N. The full InChI is InChI=1S/2C13H18N2O.C4H4O4/c2*1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13;5-3(6)1-2-4(7)8/h2*4-5,8,12,16H,6-7H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*12-,13+;/m11./s1.
What are the key properties of bis((3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol);(E)-but-2-enedioic acid?
bis((3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol);(E)-but-2-enedioic acid has a molecular weight of 552.67 g/mol, XLogP of 3.23, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol);(E)-but-2-enedioic acid is sourced from PubChem (CID 160561071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).