(8bS)-7-methoxy-4,8b-dimethyl-3-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole

C16H22N2O — CID 67704190

IUPAC(8bS)-7-methoxy-4,8b-dimethyl-3-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
SMILESC=CCN1CC[C@@]2(C)c3cc(OC)ccc3N(C)C12
InChIInChI=1S/C16H22N2O/c1-5-9-18-10-8-16(2)13-11-12(19-4)6-7-14(13)17(3)15(16)18/h5-7,11,15H,1,8-10H2,2-4H3/t15?,16-/m0/s1
InChIKeyMLTQFFZYIMBSFQ-LYKKTTPLSA-N
MW258.36 g/mol
LogP2.62
Rot. Bonds3

About (8bS)-7-methoxy-4,8b-dimethyl-3-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole

(8bS)-7-methoxy-4,8b-dimethyl-3-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole (PubChem CID 67704190) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is (8bS)-7-methoxy-4,8b-dimethyl-3-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole.

Molecular Properties

Compound Name(8bS)-7-methoxy-4,8b-dimethyl-3-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
PubChem CID67704190
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name(8bS)-7-methoxy-4,8b-dimethyl-3-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
SMILESC=CCN1CC[C@@]2(C)c3cc(OC)ccc3N(C)C12
InChIInChI=1S/C16H22N2O/c1-5-9-18-10-8-16(2)13-11-12(19-4)6-7-14(13)17(3)15(16)18/h5-7,11,15H,1,8-10H2,2-4H3/t15?,16-/m0/s1
InChIKeyMLTQFFZYIMBSFQ-LYKKTTPLSA-N
XLogP2.62
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8bS)-7-methoxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 12518610
ethyl 7-methoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
CID 612748
bis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate
CID 67794082
(3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 122231230
(3aR,8bR)-7-methoxy-3,4-dimethyl-8b-phenyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 53467928
[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-ethylcarbamate
CID 11392125
[(8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
CID 14107712
[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] (3-methylphenyl) carbonate
CID 67795464
3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol
CID 1250
[(8bR)-3-benzyl-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate
CID 10024747
(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-methylcarbamate;dihydroxy(oxo)silane
CID 69274759
7-methoxy-4-methyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 23331338

Frequently Asked Questions

What is the IUPAC name of (8bS)-7-methoxy-4,8b-dimethyl-3-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The IUPAC name of (8bS)-7-methoxy-4,8b-dimethyl-3-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole (CID 67704190) is (8bS)-7-methoxy-4,8b-dimethyl-3-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole.
What is the SMILES notation for (8bS)-7-methoxy-4,8b-dimethyl-3-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The canonical SMILES for (8bS)-7-methoxy-4,8b-dimethyl-3-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole is C=CCN1CC[C@@]2(C)c3cc(OC)ccc3N(C)C12.
What is the InChIKey of (8bS)-7-methoxy-4,8b-dimethyl-3-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The InChIKey is MLTQFFZYIMBSFQ-LYKKTTPLSA-N. The full InChI is InChI=1S/C16H22N2O/c1-5-9-18-10-8-16(2)13-11-12(19-4)6-7-14(13)17(3)15(16)18/h5-7,11,15H,1,8-10H2,2-4H3/t15?,16-/m0/s1.
What are the key properties of (8bS)-7-methoxy-4,8b-dimethyl-3-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
(8bS)-7-methoxy-4,8b-dimethyl-3-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole has a molecular weight of 258.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8bS)-7-methoxy-4,8b-dimethyl-3-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole is sourced from PubChem (CID 67704190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).