3,4,8b-tris(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole

C25H36N2 — CID 25053476

IUPAC3,4,8b-tris(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
SMILESCC(C)=CCN1CCC2(CC=C(C)C)c3ccccc3N(CC=C(C)C)C12
InChIInChI=1S/C25H36N2/c1-19(2)11-14-25-15-18-26(16-12-20(3)4)24(25)27(17-13-21(5)6)23-10-8-7-9-22(23)25/h7-13,24H,14-18H2,1-6H3
InChIKeyQXNSFPSGHIXUGR-UHFFFAOYSA-N
MW364.58 g/mol
LogP6.06
Rot. Bonds6

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

3,4,8b-tris(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole (PubChem CID 25053476) has the molecular formula C25H36N2 and a molecular weight of 364.58 g/mol. Its IUPAC name is 3,4,8b-tris(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole.

Molecular Properties

Compound Name3,4,8b-tris(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
PubChem CID25053476
Molecular FormulaC25H36N2
Molecular Weight364.58 g/mol
Exact Mass364.29
IUPAC Name3,4,8b-tris(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
SMILESCC(C)=CCN1CCC2(CC=C(C)C)c3ccccc3N(CC=C(C)C)C12
InChIInChI=1S/C25H36N2/c1-19(2)11-14-25-15-18-26(16-12-20(3)4)24(25)27(17-13-21(5)6)23-10-8-7-9-22(23)25/h7-13,24H,14-18H2,1-6H3
InChIKeyQXNSFPSGHIXUGR-UHFFFAOYSA-N
XLogP6.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.58
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,4,8b-tris(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The IUPAC name of 3,4,8b-tris(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole (CID 25053476) is 3,4,8b-tris(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole.
What is the SMILES notation for 3,4,8b-tris(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The canonical SMILES for 3,4,8b-tris(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole is CC(C)=CCN1CCC2(CC=C(C)C)c3ccccc3N(CC=C(C)C)C12.
What is the InChIKey of 3,4,8b-tris(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The InChIKey is QXNSFPSGHIXUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2/c1-19(2)11-14-25-15-18-26(16-12-20(3)4)24(25)27(17-13-21(5)6)23-10-8-7-9-22(23)25/h7-13,24H,14-18H2,1-6H3.
What are the key properties of 3,4,8b-tris(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
3,4,8b-tris(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole has a molecular weight of 364.58 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,8b-tris(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole is sourced from PubChem (CID 25053476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).