(3aS,8bS)-7-iodo-3,4-dimethyl-3a-phenyl-1,2-dihydropyrrolo[2,3-b]indol-8b-ol

C18H19IN2O — CID 162656436

IUPAC(3aS,8bS)-7-iodo-3,4-dimethyl-3a-phenyl-1,2-dihydropyrrolo[2,3-b]indol-8b-ol
SMILESCN1CC[C@]2(O)c3cc(I)ccc3N(C)[C@]12c1ccccc1
InChIInChI=1S/C18H19IN2O/c1-20-11-10-17(22)15-12-14(19)8-9-16(15)21(2)18(17,20)13-6-4-3-5-7-13/h3-9,12,22H,10-11H2,1-2H3/t17-,18-/m0/s1
InChIKeyYWFQBZBSCRPXLA-ROUUACIJSA-N
MW406.27 g/mol
LogP3.12
Rot. Bonds1

About (3aS,8bS)-7-iodo-3,4-dimethyl-3a-phenyl-1,2-dihydropyrrolo[2,3-b]indol-8b-ol

(3aS,8bS)-7-iodo-3,4-dimethyl-3a-phenyl-1,2-dihydropyrrolo[2,3-b]indol-8b-ol (PubChem CID 162656436) has the molecular formula C18H19IN2O and a molecular weight of 406.27 g/mol. Its IUPAC name is (3aS,8bS)-7-iodo-3,4-dimethyl-3a-phenyl-1,2-dihydropyrrolo[2,3-b]indol-8b-ol.

Molecular Properties

Compound Name(3aS,8bS)-7-iodo-3,4-dimethyl-3a-phenyl-1,2-dihydropyrrolo[2,3-b]indol-8b-ol
PubChem CID162656436
Molecular FormulaC18H19IN2O
Molecular Weight406.27 g/mol
Exact Mass406.05
IUPAC Name(3aS,8bS)-7-iodo-3,4-dimethyl-3a-phenyl-1,2-dihydropyrrolo[2,3-b]indol-8b-ol
SMILESCN1CC[C@]2(O)c3cc(I)ccc3N(C)[C@]12c1ccccc1
InChIInChI=1S/C18H19IN2O/c1-20-11-10-17(22)15-12-14(19)8-9-16(15)21(2)18(17,20)13-6-4-3-5-7-13/h3-9,12,22H,10-11H2,1-2H3/t17-,18-/m0/s1
InChIKeyYWFQBZBSCRPXLA-ROUUACIJSA-N
XLogP3.12
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,8bS)-7-iodo-3,4-dimethyl-3a-phenyl-1,2-dihydropyrrolo[2,3-b]indol-8b-ol?
The IUPAC name of (3aS,8bS)-7-iodo-3,4-dimethyl-3a-phenyl-1,2-dihydropyrrolo[2,3-b]indol-8b-ol (CID 162656436) is (3aS,8bS)-7-iodo-3,4-dimethyl-3a-phenyl-1,2-dihydropyrrolo[2,3-b]indol-8b-ol.
What is the SMILES notation for (3aS,8bS)-7-iodo-3,4-dimethyl-3a-phenyl-1,2-dihydropyrrolo[2,3-b]indol-8b-ol?
The canonical SMILES for (3aS,8bS)-7-iodo-3,4-dimethyl-3a-phenyl-1,2-dihydropyrrolo[2,3-b]indol-8b-ol is CN1CC[C@]2(O)c3cc(I)ccc3N(C)[C@]12c1ccccc1.
What is the InChIKey of (3aS,8bS)-7-iodo-3,4-dimethyl-3a-phenyl-1,2-dihydropyrrolo[2,3-b]indol-8b-ol?
The InChIKey is YWFQBZBSCRPXLA-ROUUACIJSA-N. The full InChI is InChI=1S/C18H19IN2O/c1-20-11-10-17(22)15-12-14(19)8-9-16(15)21(2)18(17,20)13-6-4-3-5-7-13/h3-9,12,22H,10-11H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (3aS,8bS)-7-iodo-3,4-dimethyl-3a-phenyl-1,2-dihydropyrrolo[2,3-b]indol-8b-ol?
(3aS,8bS)-7-iodo-3,4-dimethyl-3a-phenyl-1,2-dihydropyrrolo[2,3-b]indol-8b-ol has a molecular weight of 406.27 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bS)-7-iodo-3,4-dimethyl-3a-phenyl-1,2-dihydropyrrolo[2,3-b]indol-8b-ol is sourced from PubChem (CID 162656436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).