(E)-4-[(3aR,8bS)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enal

C17H22N2O — CID 101173198

IUPAC(E)-4-[(3aR,8bS)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enal
SMILESC/C(C=O)=C\C[C@@]12CCN(C)[C@@H]1N(C)c1ccccc12
InChIInChI=1S/C17H22N2O/c1-13(12-20)8-9-17-10-11-18(2)16(17)19(3)15-7-5-4-6-14(15)17/h4-8,12,16H,9-11H2,1-3H3/b13-8+/t16-,17+/m1/s1
InChIKeyTWQLKUVVALYGFN-CYJKWWOWSA-N
MW270.38 g/mol
LogP2.57
Rot. Bonds3

About (E)-4-[(3aR,8bS)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enal

(E)-4-[(3aR,8bS)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enal (PubChem CID 101173198) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (E)-4-[(3aR,8bS)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enal.

Molecular Properties

Compound Name(E)-4-[(3aR,8bS)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enal
PubChem CID101173198
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(E)-4-[(3aR,8bS)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enal
SMILESC/C(C=O)=C\C[C@@]12CCN(C)[C@@H]1N(C)c1ccccc12
InChIInChI=1S/C17H22N2O/c1-13(12-20)8-9-17-10-11-18(2)16(17)19(3)15-7-5-4-6-14(15)17/h4-8,12,16H,9-11H2,1-3H3/b13-8+/t16-,17+/m1/s1
InChIKeyTWQLKUVVALYGFN-CYJKWWOWSA-N
XLogP2.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[(3aR,8bS)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3aR,8bS)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enal?
The IUPAC name of (E)-4-[(3aR,8bS)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enal (CID 101173198) is (E)-4-[(3aR,8bS)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enal.
What is the SMILES notation for (E)-4-[(3aR,8bS)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enal?
The canonical SMILES for (E)-4-[(3aR,8bS)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enal is C/C(C=O)=C\C[C@@]12CCN(C)[C@@H]1N(C)c1ccccc12.
What is the InChIKey of (E)-4-[(3aR,8bS)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enal?
The InChIKey is TWQLKUVVALYGFN-CYJKWWOWSA-N. The full InChI is InChI=1S/C17H22N2O/c1-13(12-20)8-9-17-10-11-18(2)16(17)19(3)15-7-5-4-6-14(15)17/h4-8,12,16H,9-11H2,1-3H3/b13-8+/t16-,17+/m1/s1.
What are the key properties of (E)-4-[(3aR,8bS)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enal?
(E)-4-[(3aR,8bS)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enal has a molecular weight of 270.38 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3aR,8bS)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enal is sourced from PubChem (CID 101173198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).