2-but-1-ynyl-1-ethyl-5-(iodomethyl)indole;ethane;1-fluoro-4-methylbenzene

C24H29FIN — CID 176572716

IUPAC2-but-1-ynyl-1-ethyl-5-(iodomethyl)indole;ethane;1-fluoro-4-methylbenzene
SMILESCC.CCC#Cc1cc2cc(CI)ccc2n1CC.Cc1ccc(F)cc1
InChIInChI=1S/C15H16IN.C7H7F.C2H6/c1-3-5-6-14-10-13-9-12(11-16)7-8-15(13)17(14)4-2;1-6-2-4-7(8)5-3-6;1-2/h7-10H,3-4,11H2,1-2H3;2-5H,1H3;1-2H3
InChIKeyZTNUZFASRSFGOM-UHFFFAOYSA-N
MW477.41 g/mol
LogP7.52
Rot. Bonds2

About 2-but-1-ynyl-1-ethyl-5-(iodomethyl)indole;ethane;1-fluoro-4-methylbenzene

2-but-1-ynyl-1-ethyl-5-(iodomethyl)indole;ethane;1-fluoro-4-methylbenzene (PubChem CID 176572716) has the molecular formula C24H29FIN and a molecular weight of 477.41 g/mol. Its IUPAC name is 2-but-1-ynyl-1-ethyl-5-(iodomethyl)indole;ethane;1-fluoro-4-methylbenzene.

Molecular Properties

Compound Name2-but-1-ynyl-1-ethyl-5-(iodomethyl)indole;ethane;1-fluoro-4-methylbenzene
PubChem CID176572716
Molecular FormulaC24H29FIN
Molecular Weight477.41 g/mol
Exact Mass477.13
IUPAC Name2-but-1-ynyl-1-ethyl-5-(iodomethyl)indole;ethane;1-fluoro-4-methylbenzene
SMILESCC.CCC#Cc1cc2cc(CI)ccc2n1CC.Cc1ccc(F)cc1
InChIInChI=1S/C15H16IN.C7H7F.C2H6/c1-3-5-6-14-10-13-9-12(11-16)7-8-15(13)17(14)4-2;1-6-2-4-7(8)5-3-6;1-2/h7-10H,3-4,11H2,1-2H3;2-5H,1H3;1-2H3
InChIKeyZTNUZFASRSFGOM-UHFFFAOYSA-N
XLogP7.52
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.41
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-1-ynyl-1-ethyl-5-(iodomethyl)indole;ethane;1-fluoro-4-methylbenzene?
The IUPAC name of 2-but-1-ynyl-1-ethyl-5-(iodomethyl)indole;ethane;1-fluoro-4-methylbenzene (CID 176572716) is 2-but-1-ynyl-1-ethyl-5-(iodomethyl)indole;ethane;1-fluoro-4-methylbenzene.
What is the SMILES notation for 2-but-1-ynyl-1-ethyl-5-(iodomethyl)indole;ethane;1-fluoro-4-methylbenzene?
The canonical SMILES for 2-but-1-ynyl-1-ethyl-5-(iodomethyl)indole;ethane;1-fluoro-4-methylbenzene is CC.CCC#Cc1cc2cc(CI)ccc2n1CC.Cc1ccc(F)cc1.
What is the InChIKey of 2-but-1-ynyl-1-ethyl-5-(iodomethyl)indole;ethane;1-fluoro-4-methylbenzene?
The InChIKey is ZTNUZFASRSFGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN.C7H7F.C2H6/c1-3-5-6-14-10-13-9-12(11-16)7-8-15(13)17(14)4-2;1-6-2-4-7(8)5-3-6;1-2/h7-10H,3-4,11H2,1-2H3;2-5H,1H3;1-2H3.
What are the key properties of 2-but-1-ynyl-1-ethyl-5-(iodomethyl)indole;ethane;1-fluoro-4-methylbenzene?
2-but-1-ynyl-1-ethyl-5-(iodomethyl)indole;ethane;1-fluoro-4-methylbenzene has a molecular weight of 477.41 g/mol, XLogP of 7.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-ynyl-1-ethyl-5-(iodomethyl)indole;ethane;1-fluoro-4-methylbenzene is sourced from PubChem (CID 176572716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).