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

C17H20N2O5-2 — CID 45479742

IUPAC(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-but-2-enedioate
SMILESCN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12.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)/p-2/b;2-1-/t12-,13+;/m1./s1
InChIKeyPBZRRADJWNBPNY-FFWXGFFISA-L
MW332.36 g/mol
LogP-1.20
Rot. Bonds2

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

(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-but-2-enedioate (PubChem CID 45479742) has the molecular formula C17H20N2O5-2 and a molecular weight of 332.36 g/mol. Its IUPAC name is (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-but-2-enedioate.

Molecular Properties

Compound Name(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-but-2-enedioate
PubChem CID45479742
Molecular FormulaC17H20N2O5-2
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-but-2-enedioate
SMILESCN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12.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)/p-2/b;2-1-/t12-,13+;/m1./s1
InChIKeyPBZRRADJWNBPNY-FFWXGFFISA-L
XLogP-1.20
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-but-2-enedioate?
The IUPAC name of (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-but-2-enedioate (CID 45479742) is (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-but-2-enedioate.
What is the SMILES notation for (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-but-2-enedioate?
The canonical SMILES for (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-but-2-enedioate is CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-but-2-enedioate?
The InChIKey is PBZRRADJWNBPNY-FFWXGFFISA-L. 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)/p-2/b;2-1-/t12-,13+;/m1./s1.
What are the key properties of (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-but-2-enedioate?
(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-but-2-enedioate has a molecular weight of 332.36 g/mol, XLogP of -1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-but-2-enedioate is sourced from PubChem (CID 45479742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).