1-benzyl-3-but-3-enylindole

C19H19N — CID 174396068

IUPAC1-benzyl-3-but-3-enylindole
SMILESC=CCCc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C19H19N/c1-2-3-11-17-15-20(14-16-9-5-4-6-10-16)19-13-8-7-12-18(17)19/h2,4-10,12-13,15H,1,3,11,14H2
InChIKeyBYQJBVQLEBRFRB-UHFFFAOYSA-N
MW261.37 g/mol
LogP4.81
Rot. Bonds5

About 1-benzyl-3-but-3-enylindole

1-benzyl-3-but-3-enylindole (PubChem CID 174396068) has the molecular formula C19H19N and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-benzyl-3-but-3-enylindole.

Molecular Properties

Compound Name1-benzyl-3-but-3-enylindole
PubChem CID174396068
Molecular FormulaC19H19N
Molecular Weight261.37 g/mol
Exact Mass261.15
IUPAC Name1-benzyl-3-but-3-enylindole
SMILESC=CCCc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C19H19N/c1-2-3-11-17-15-20(14-16-9-5-4-6-10-16)19-13-8-7-12-18(17)19/h2,4-10,12-13,15H,1,3,11,14H2
InChIKeyBYQJBVQLEBRFRB-UHFFFAOYSA-N
XLogP4.81
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 13134935
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CID 10375539
1-(1-benzylindol-3-yl)propan-2-amine
CID 3137663
methyl N-[2-(1-benzylindol-3-yl)ethyl]carbamate
CID 135031870
N-[2-(1-benzylindol-3-yl)ethyl]-6-methyl-1,2,4,5-tetrazin-3-amine
CID 101017415
2-(1-benzyl-4-oxoquinolin-3-yl)acetic acid
CID 45275194
2-(1-benzylindol-3-yl)-N-methylacetamide
CID 13010553
(Z)-3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 10096922
ethyl 3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-2-diazo-3-oxopropanoate
CID 135539100
1-benzyl-3-methylindole;ethane
CID 145343697
(1-benzylindol-3-yl)-deuteriomethanone
CID 176774794
N-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]-1-phenylmethanamine
CID 124895180

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-but-3-enylindole?
The IUPAC name of 1-benzyl-3-but-3-enylindole (CID 174396068) is 1-benzyl-3-but-3-enylindole.
What is the SMILES notation for 1-benzyl-3-but-3-enylindole?
The canonical SMILES for 1-benzyl-3-but-3-enylindole is C=CCCc1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-benzyl-3-but-3-enylindole?
The InChIKey is BYQJBVQLEBRFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N/c1-2-3-11-17-15-20(14-16-9-5-4-6-10-16)19-13-8-7-12-18(17)19/h2,4-10,12-13,15H,1,3,11,14H2.
What are the key properties of 1-benzyl-3-but-3-enylindole?
1-benzyl-3-but-3-enylindole has a molecular weight of 261.37 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-but-3-enylindole is sourced from PubChem (CID 174396068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).