(E)-4-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-en-1-ol

C16H22N2O — CID 5326051

IUPAC(E)-4-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-en-1-ol
SMILESC/C(=C\C[C@@]12CCN(C)[C@@H]1Nc1ccccc12)CO
InChIInChI=1S/C16H22N2O/c1-12(11-19)7-8-16-9-10-18(2)15(16)17-14-6-4-3-5-13(14)16/h3-7,15,17,19H,8-11H2,1-2H3/b12-7+/t15-,16-/m0/s1
InChIKeyYUFJTBNXHFFQKN-FKZPHDOYSA-N
MW258.37 g/mol
LogP2.34
Rot. Bonds3

About (E)-4-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-en-1-ol

(E)-4-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-en-1-ol (PubChem CID 5326051) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is (E)-4-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-en-1-ol
PubChem CID5326051
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name(E)-4-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-en-1-ol
SMILESC/C(=C\C[C@@]12CCN(C)[C@@H]1Nc1ccccc12)CO
InChIInChI=1S/C16H22N2O/c1-12(11-19)7-8-16-9-10-18(2)15(16)17-14-6-4-3-5-13(14)16/h3-7,15,17,19H,8-11H2,1-2H3/b12-7+/t15-,16-/m0/s1
InChIKeyYUFJTBNXHFFQKN-FKZPHDOYSA-N
XLogP2.34
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-en-1-ol?
The IUPAC name of (E)-4-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-en-1-ol (CID 5326051) is (E)-4-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-en-1-ol.
What is the SMILES notation for (E)-4-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-en-1-ol?
The canonical SMILES for (E)-4-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-en-1-ol is C/C(=C\C[C@@]12CCN(C)[C@@H]1Nc1ccccc12)CO.
What is the InChIKey of (E)-4-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-en-1-ol?
The InChIKey is YUFJTBNXHFFQKN-FKZPHDOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12(11-19)7-8-16-9-10-18(2)15(16)17-14-6-4-3-5-13(14)16/h3-7,15,17,19H,8-11H2,1-2H3/b12-7+/t15-,16-/m0/s1.
What are the key properties of (E)-4-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-en-1-ol?
(E)-4-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-en-1-ol has a molecular weight of 258.37 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-en-1-ol is sourced from PubChem (CID 5326051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).