5-bromo-3-(1-phenylnon-1-en-4-yn-3-yl)-1H-indole

C23H22BrN — CID 74111288

IUPAC5-bromo-3-(1-phenylnon-1-en-4-yn-3-yl)-1H-indole
SMILESCCCCC#CC(C=Cc1ccccc1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C23H22BrN/c1-2-3-4-8-11-19(13-12-18-9-6-5-7-10-18)22-17-25-23-15-14-20(24)16-21(22)23/h5-7,9-10,12-17,19,25H,2-4H2,1H3
InChIKeyUNFLUBQYOWMEIV-UHFFFAOYSA-N
MW392.34 g/mol
LogP6.92
Rot. Bonds5

About 5-bromo-3-(1-phenylnon-1-en-4-yn-3-yl)-1H-indole

5-bromo-3-(1-phenylnon-1-en-4-yn-3-yl)-1H-indole (PubChem CID 74111288) has the molecular formula C23H22BrN and a molecular weight of 392.34 g/mol. Its IUPAC name is 5-bromo-3-(1-phenylnon-1-en-4-yn-3-yl)-1H-indole.

Molecular Properties

Compound Name5-bromo-3-(1-phenylnon-1-en-4-yn-3-yl)-1H-indole
PubChem CID74111288
Molecular FormulaC23H22BrN
Molecular Weight392.34 g/mol
Exact Mass391.09
IUPAC Name5-bromo-3-(1-phenylnon-1-en-4-yn-3-yl)-1H-indole
SMILESCCCCC#CC(C=Cc1ccccc1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C23H22BrN/c1-2-3-4-8-11-19(13-12-18-9-6-5-7-10-18)22-17-25-23-15-14-20(24)16-21(22)23/h5-7,9-10,12-17,19,25H,2-4H2,1H3
InChIKeyUNFLUBQYOWMEIV-UHFFFAOYSA-N
XLogP6.92
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.34
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-[(E,1S)-1,3-diphenylprop-2-enyl]-1H-indole
CID 101435557
3-(1,5-diphenylpent-1-en-4-yn-3-yl)-1H-indole-5-carbonitrile
CID 134830615
(1R)-1-(5-bromo-1H-indol-3-yl)pentan-1-amine
CID 171206282
N-[1-(5-bromo-1H-indol-3-yl)propyl]-1-phenylmethanimine oxide
CID 59362323
N-[1-(5-bromo-1H-indol-3-yl)ethyl]-1-phenylmethanimine oxide
CID 74386681
5-bromo-3-butan-2-yl-1H-indole
CID 106985240
(1R)-1-(5-bromo-1H-indol-3-yl)propan-1-amine
CID 79015819
(2R)-2-(5-bromo-1H-indol-3-yl)-2-phenylethanol
CID 10892445
(1R,2S)-2-(5-bromo-1H-indol-3-yl)-1,2-diphenylethanol
CID 102147782
5-bromo-3-(3-methylbutan-2-yl)-1H-indole
CID 106985167
(1R)-1-(5-bromo-1H-indol-3-yl)ethanamine
CID 79018503
2-(5-bromo-1H-indol-3-yl)-2-hydroxyacetic acid
CID 115073394

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1-phenylnon-1-en-4-yn-3-yl)-1H-indole?
The IUPAC name of 5-bromo-3-(1-phenylnon-1-en-4-yn-3-yl)-1H-indole (CID 74111288) is 5-bromo-3-(1-phenylnon-1-en-4-yn-3-yl)-1H-indole.
What is the SMILES notation for 5-bromo-3-(1-phenylnon-1-en-4-yn-3-yl)-1H-indole?
The canonical SMILES for 5-bromo-3-(1-phenylnon-1-en-4-yn-3-yl)-1H-indole is CCCCC#CC(C=Cc1ccccc1)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-(1-phenylnon-1-en-4-yn-3-yl)-1H-indole?
The InChIKey is UNFLUBQYOWMEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN/c1-2-3-4-8-11-19(13-12-18-9-6-5-7-10-18)22-17-25-23-15-14-20(24)16-21(22)23/h5-7,9-10,12-17,19,25H,2-4H2,1H3.
What are the key properties of 5-bromo-3-(1-phenylnon-1-en-4-yn-3-yl)-1H-indole?
5-bromo-3-(1-phenylnon-1-en-4-yn-3-yl)-1H-indole has a molecular weight of 392.34 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1-phenylnon-1-en-4-yn-3-yl)-1H-indole is sourced from PubChem (CID 74111288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).