7-iodo-1-prop-2-ynylindole

C11H8IN — CID 119089202

IUPAC7-iodo-1-prop-2-ynylindole
SMILESC#CCn1ccc2cccc(I)c21
InChIInChI=1S/C11H8IN/c1-2-7-13-8-6-9-4-3-5-10(12)11(9)13/h1,3-6,8H,7H2
InChIKeyXMHXPGLELIQGJT-UHFFFAOYSA-N
MW281.10 g/mol
LogP2.88
Rot. Bonds1

About 7-iodo-1-prop-2-ynylindole

7-iodo-1-prop-2-ynylindole (PubChem CID 119089202) has the molecular formula C11H8IN and a molecular weight of 281.10 g/mol. Its IUPAC name is 7-iodo-1-prop-2-ynylindole.

Molecular Properties

Compound Name7-iodo-1-prop-2-ynylindole
PubChem CID119089202
Molecular FormulaC11H8IN
Molecular Weight281.10 g/mol
Exact Mass280.97
IUPAC Name7-iodo-1-prop-2-ynylindole
SMILESC#CCn1ccc2cccc(I)c21
InChIInChI=1S/C11H8IN/c1-2-7-13-8-6-9-4-3-5-10(12)11(9)13/h1,3-6,8H,7H2
InChIKeyXMHXPGLELIQGJT-UHFFFAOYSA-N
XLogP2.88
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.10
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1-prop-2-ynylindol-7-yl)methanol
CID 102912084
7-ethyl-1-prop-2-ynylindole
CID 116618856
(1-prop-2-ynylpyrrol-2-yl)methanol
CID 21278473
5-methoxy-1-prop-2-ynylindole
CID 45091362
5-[(7-chloroindol-1-yl)methyl]-1,3-thiazole
CID 103475549
naphthalen-2-yl-(1-prop-2-ynylpyrrol-2-yl)methanone
CID 155907366
7-chloro-1-(2-methoxyethyl)indole
CID 103474736
potassium (7-chloroindol-1-yl)methyl-trifluoroboranuide
CID 103474693
2-[7-(propylaminomethyl)indol-1-yl]acetonitrile
CID 102914342
3-(7-chloroindol-1-yl)-2-methylpropanenitrile
CID 83968673
3-bromo-1-prop-2-ynylpyrrole-2-carbonitrile
CID 174297516
2-bromo-1-prop-2-ynylpyrrole-3-carbonitrile
CID 174293956

Frequently Asked Questions

What is the IUPAC name of 7-iodo-1-prop-2-ynylindole?
The IUPAC name of 7-iodo-1-prop-2-ynylindole (CID 119089202) is 7-iodo-1-prop-2-ynylindole.
What is the SMILES notation for 7-iodo-1-prop-2-ynylindole?
The canonical SMILES for 7-iodo-1-prop-2-ynylindole is C#CCn1ccc2cccc(I)c21.
What is the InChIKey of 7-iodo-1-prop-2-ynylindole?
The InChIKey is XMHXPGLELIQGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8IN/c1-2-7-13-8-6-9-4-3-5-10(12)11(9)13/h1,3-6,8H,7H2.
What are the key properties of 7-iodo-1-prop-2-ynylindole?
7-iodo-1-prop-2-ynylindole has a molecular weight of 281.10 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-1-prop-2-ynylindole is sourced from PubChem (CID 119089202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).