(3aS,8bS)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol

C21H30N2O — CID 44557713

IUPAC(3aS,8bS)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol
SMILESCC(C)=CCC/C(C)=C/C[C@@]12CCN(C)[C@@H]1Nc1cccc(O)c12
InChIInChI=1S/C21H30N2O/c1-15(2)7-5-8-16(3)11-12-21-13-14-23(4)20(21)22-17-9-6-10-18(24)19(17)21/h6-7,9-11,20,22,24H,5,8,12-14H2,1-4H3/b16-11+/t20-,21-/m0/s1
InChIKeyYXIHGJWSWBHRIE-IFLVGUDLSA-N
MW326.48 g/mol
LogP4.80
Rot. Bonds5

About (3aS,8bS)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol

(3aS,8bS)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol (PubChem CID 44557713) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is (3aS,8bS)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol.

Molecular Properties

Compound Name(3aS,8bS)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol
PubChem CID44557713
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name(3aS,8bS)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol
SMILESCC(C)=CCC/C(C)=C/C[C@@]12CCN(C)[C@@H]1Nc1cccc(O)c12
InChIInChI=1S/C21H30N2O/c1-15(2)7-5-8-16(3)11-12-21-13-14-23(4)20(21)22-17-9-6-10-18(24)19(17)21/h6-7,9-11,20,22,24H,5,8,12-14H2,1-4H3/b16-11+/t20-,21-/m0/s1
InChIKeyYXIHGJWSWBHRIE-IFLVGUDLSA-N
XLogP4.80
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.80
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 (3aS,8bS)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol?
The IUPAC name of (3aS,8bS)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol (CID 44557713) is (3aS,8bS)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol.
What is the SMILES notation for (3aS,8bS)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol?
The canonical SMILES for (3aS,8bS)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol is CC(C)=CCC/C(C)=C/C[C@@]12CCN(C)[C@@H]1Nc1cccc(O)c12.
What is the InChIKey of (3aS,8bS)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol?
The InChIKey is YXIHGJWSWBHRIE-IFLVGUDLSA-N. The full InChI is InChI=1S/C21H30N2O/c1-15(2)7-5-8-16(3)11-12-21-13-14-23(4)20(21)22-17-9-6-10-18(24)19(17)21/h6-7,9-11,20,22,24H,5,8,12-14H2,1-4H3/b16-11+/t20-,21-/m0/s1.
What are the key properties of (3aS,8bS)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol?
(3aS,8bS)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol has a molecular weight of 326.48 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bS)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol is sourced from PubChem (CID 44557713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).