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

C27H34N2 — CID 25053412

IUPAC3-benzyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
SMILESCC(C)=CCN1c2ccccc2C2(CC=C(C)C)CCN(Cc3ccccc3)C12
InChIInChI=1S/C27H34N2/c1-21(2)14-16-27-17-19-28(20-23-10-6-5-7-11-23)26(27)29(18-15-22(3)4)25-13-9-8-12-24(25)27/h5-15,26H,16-20H2,1-4H3
InChIKeyGVKOSZJZXMPQQH-UHFFFAOYSA-N
MW386.58 g/mol
LogP6.30
Rot. Bonds6

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

3-benzyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole (PubChem CID 25053412) has the molecular formula C27H34N2 and a molecular weight of 386.58 g/mol. Its IUPAC name is 3-benzyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole.

Molecular Properties

Compound Name3-benzyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
PubChem CID25053412
Molecular FormulaC27H34N2
Molecular Weight386.58 g/mol
Exact Mass386.27
IUPAC Name3-benzyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
SMILESCC(C)=CCN1c2ccccc2C2(CC=C(C)C)CCN(Cc3ccccc3)C12
InChIInChI=1S/C27H34N2/c1-21(2)14-16-27-17-19-28(20-23-10-6-5-7-11-23)26(27)29(18-15-22(3)4)25-13-9-8-12-24(25)27/h5-15,26H,16-20H2,1-4H3
InChIKeyGVKOSZJZXMPQQH-UHFFFAOYSA-N
XLogP6.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.30
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-benzyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The IUPAC name of 3-benzyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole (CID 25053412) is 3-benzyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole.
What is the SMILES notation for 3-benzyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The canonical SMILES for 3-benzyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole is CC(C)=CCN1c2ccccc2C2(CC=C(C)C)CCN(Cc3ccccc3)C12.
What is the InChIKey of 3-benzyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The InChIKey is GVKOSZJZXMPQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2/c1-21(2)14-16-27-17-19-28(20-23-10-6-5-7-11-23)26(27)29(18-15-22(3)4)25-13-9-8-12-24(25)27/h5-15,26H,16-20H2,1-4H3.
What are the key properties of 3-benzyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
3-benzyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole has a molecular weight of 386.58 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole is sourced from PubChem (CID 25053412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).