3-benzyl-7-methoxy-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole

C28H36N2O — CID 25053470

IUPAC3-benzyl-7-methoxy-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
SMILESCOc1ccc2c(c1)C1(CC=C(C)C)CCN(Cc3ccccc3)C1N2CC=C(C)C
InChIInChI=1S/C28H36N2O/c1-21(2)13-15-28-16-18-29(20-23-9-7-6-8-10-23)27(28)30(17-14-22(3)4)26-12-11-24(31-5)19-25(26)28/h6-14,19,27H,15-18,20H2,1-5H3
InChIKeyKEWZWBIFZYMPPG-UHFFFAOYSA-N
MW416.61 g/mol
LogP6.31
Rot. Bonds7

About 3-benzyl-7-methoxy-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole

3-benzyl-7-methoxy-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole (PubChem CID 25053470) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is 3-benzyl-7-methoxy-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole.

Molecular Properties

Compound Name3-benzyl-7-methoxy-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
PubChem CID25053470
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC Name3-benzyl-7-methoxy-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
SMILESCOc1ccc2c(c1)C1(CC=C(C)C)CCN(Cc3ccccc3)C1N2CC=C(C)C
InChIInChI=1S/C28H36N2O/c1-21(2)13-15-28-16-18-29(20-23-9-7-6-8-10-23)27(28)30(17-14-22(3)4)26-12-11-24(31-5)19-25(26)28/h6-14,19,27H,15-18,20H2,1-5H3
InChIKeyKEWZWBIFZYMPPG-UHFFFAOYSA-N
XLogP6.31
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 56.31
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

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CID 5983
(-)-Phenserine
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Eseroline
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CID 4811
Quilostigmine
CID 132228
N-methylcarbamic acid [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] ester
CID 11403114
Buntanetap
CID 11249342
(-)-N1,N8-bisbenzylnorphysostigmine
CID 10764956
(-)-N1,N8-bisnorphenserine
CID 11722860
N1,N8-Bisnorcymserine
CID 10360601
(-)-N1,N8-bisnorphysostigmine
CID 11776726

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-methoxy-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The IUPAC name of 3-benzyl-7-methoxy-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole (CID 25053470) is 3-benzyl-7-methoxy-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole.
What is the SMILES notation for 3-benzyl-7-methoxy-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The canonical SMILES for 3-benzyl-7-methoxy-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole is COc1ccc2c(c1)C1(CC=C(C)C)CCN(Cc3ccccc3)C1N2CC=C(C)C.
What is the InChIKey of 3-benzyl-7-methoxy-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The InChIKey is KEWZWBIFZYMPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O/c1-21(2)13-15-28-16-18-29(20-23-9-7-6-8-10-23)27(28)30(17-14-22(3)4)26-12-11-24(31-5)19-25(26)28/h6-14,19,27H,15-18,20H2,1-5H3.
What are the key properties of 3-benzyl-7-methoxy-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
3-benzyl-7-methoxy-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole has a molecular weight of 416.61 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-methoxy-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole is sourced from PubChem (CID 25053470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).