(3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole

C15H22N2O — CID 122231230

IUPAC(3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
SMILESCC[C@]12CCN(C)[C@H]1N(C)c1ccc(OC)cc12
InChIInChI=1S/C15H22N2O/c1-5-15-8-9-16(2)14(15)17(3)13-7-6-11(18-4)10-12(13)15/h6-7,10,14H,5,8-9H2,1-4H3/t14-,15+/m0/s1
InChIKeySQICKNVZCGUWNS-LSDHHAIUSA-N
MW246.35 g/mol
LogP2.45
Rot. Bonds2

About (3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole

(3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole (PubChem CID 122231230) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is (3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole.

Molecular Properties

Compound Name(3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
PubChem CID122231230
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name(3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
SMILESCC[C@]12CCN(C)[C@H]1N(C)c1ccc(OC)cc12
InChIInChI=1S/C15H22N2O/c1-5-15-8-9-16(2)14(15)17(3)13-7-6-11(18-4)10-12(13)15/h6-7,10,14H,5,8-9H2,1-4H3/t14-,15+/m0/s1
InChIKeySQICKNVZCGUWNS-LSDHHAIUSA-N
XLogP2.45
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole with MolForge

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Related Compounds

(8bS)-7-methoxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 12518610
(3aR,8bR)-7-methoxy-3,4-dimethyl-8b-phenyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 53467928
(1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 71167641
(1S,13R)-1,13-diethyl-4-methoxy-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 90679103
(8bS)-7-methoxy-4,8b-dimethyl-3-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 67704190
ethyl 7-methoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
CID 612748
(3aR,8bS)-7-[4-(azepan-1-ylmethyl)triazol-1-yl]-8b-ethyl-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 54597665
[(3aR,8bR)-3,4-dimethyl-8b-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
CID 70688507
bis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate
CID 67794082
[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-ethylcarbamate
CID 11392125
(E)-4-[(3aR,8bS)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enal
CID 101173198
10b-ethyl-3-hexyl-9-methoxy-4-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinoline
CID 70510651

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The IUPAC name of (3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole (CID 122231230) is (3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole.
What is the SMILES notation for (3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The canonical SMILES for (3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole is CC[C@]12CCN(C)[C@H]1N(C)c1ccc(OC)cc12.
What is the InChIKey of (3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The InChIKey is SQICKNVZCGUWNS-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H22N2O/c1-5-15-8-9-16(2)14(15)17(3)13-7-6-11(18-4)10-12(13)15/h6-7,10,14H,5,8-9H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of (3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
(3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole has a molecular weight of 246.35 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole is sourced from PubChem (CID 122231230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).