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

C17H22N2O5 — CID 45105103

IUPAC(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)C12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H18N2O.C4H4O4/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13;5-3(6)1-2-4(7)8/h4-5,8,12,16H,6-7H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12?,13-;/m0./s1
InChIKeyPBZRRADJWNBPNY-FRSRHQBUSA-N
MW334.37 g/mol
LogP1.47
Rot. Bonds2

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

(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(E)-but-2-enedioic acid (PubChem CID 45105103) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(E)-but-2-enedioic acid
PubChem CID45105103
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(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)C12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H18N2O.C4H4O4/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13;5-3(6)1-2-4(7)8/h4-5,8,12,16H,6-7H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12?,13-;/m0./s1
InChIKeyPBZRRADJWNBPNY-FRSRHQBUSA-N
XLogP1.47
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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 (8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(E)-but-2-enedioic acid (CID 45105103) is (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 (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 (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)C12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(E)-but-2-enedioic acid?
The InChIKey is PBZRRADJWNBPNY-FRSRHQBUSA-N. The full InChI is InChI=1S/C13H18N2O.C4H4O4/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13;5-3(6)1-2-4(7)8/h4-5,8,12,16H,6-7H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12?,13-;/m0./s1.
What are the key properties of (8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(E)-but-2-enedioic acid?
(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 334.37 g/mol, XLogP of 1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 45105103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).