3-benzyl-1,2-bis(prop-2-enyl)indole

C21H21N — CID 162407224

IUPAC3-benzyl-1,2-bis(prop-2-enyl)indole
SMILESC=CCc1c(Cc2ccccc2)c2ccccc2n1CC=C
InChIInChI=1S/C21H21N/c1-3-10-20-19(16-17-11-6-5-7-12-17)18-13-8-9-14-21(18)22(20)15-4-2/h3-9,11-14H,1-2,10,15-16H2
InChIKeyGZAIQVJUGWUEHT-UHFFFAOYSA-N
MW287.41 g/mol
LogP5.15
Rot. Bonds6

About 3-benzyl-1,2-bis(prop-2-enyl)indole

3-benzyl-1,2-bis(prop-2-enyl)indole (PubChem CID 162407224) has the molecular formula C21H21N and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-benzyl-1,2-bis(prop-2-enyl)indole.

Molecular Properties

Compound Name3-benzyl-1,2-bis(prop-2-enyl)indole
PubChem CID162407224
Molecular FormulaC21H21N
Molecular Weight287.41 g/mol
Exact Mass287.17
IUPAC Name3-benzyl-1,2-bis(prop-2-enyl)indole
SMILESC=CCc1c(Cc2ccccc2)c2ccccc2n1CC=C
InChIInChI=1S/C21H21N/c1-3-10-20-19(16-17-11-6-5-7-12-17)18-13-8-9-14-21(18)22(20)15-4-2/h3-9,11-14H,1-2,10,15-16H2
InChIKeyGZAIQVJUGWUEHT-UHFFFAOYSA-N
XLogP5.15
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.41
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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prop-2-enylbenzene
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CID 53258041
1-benzyl-3-(4-nitrophenyl)-2-prop-2-enylindole
CID 134954368
prop-2-enylbenzene;dihydrochloride
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phosphane;prop-2-enylbenzene
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CID 173215164
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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,2-bis(prop-2-enyl)indole?
The IUPAC name of 3-benzyl-1,2-bis(prop-2-enyl)indole (CID 162407224) is 3-benzyl-1,2-bis(prop-2-enyl)indole.
What is the SMILES notation for 3-benzyl-1,2-bis(prop-2-enyl)indole?
The canonical SMILES for 3-benzyl-1,2-bis(prop-2-enyl)indole is C=CCc1c(Cc2ccccc2)c2ccccc2n1CC=C.
What is the InChIKey of 3-benzyl-1,2-bis(prop-2-enyl)indole?
The InChIKey is GZAIQVJUGWUEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N/c1-3-10-20-19(16-17-11-6-5-7-12-17)18-13-8-9-14-21(18)22(20)15-4-2/h3-9,11-14H,1-2,10,15-16H2.
What are the key properties of 3-benzyl-1,2-bis(prop-2-enyl)indole?
3-benzyl-1,2-bis(prop-2-enyl)indole has a molecular weight of 287.41 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,2-bis(prop-2-enyl)indole is sourced from PubChem (CID 162407224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).