4,6-dichloro-1-pent-3-ynylindole

C13H11Cl2N — CID 103428441

IUPAC4,6-dichloro-1-pent-3-ynylindole
SMILESCC#CCCn1ccc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C13H11Cl2N/c1-2-3-4-6-16-7-5-11-12(15)8-10(14)9-13(11)16/h5,7-9H,4,6H2,1H3
InChIKeyBWJRJADFYMRWAJ-UHFFFAOYSA-N
MW252.14 g/mol
LogP4.36
Rot. Bonds2

About 4,6-dichloro-1-pent-3-ynylindole

4,6-dichloro-1-pent-3-ynylindole (PubChem CID 103428441) has the molecular formula C13H11Cl2N and a molecular weight of 252.14 g/mol. Its IUPAC name is 4,6-dichloro-1-pent-3-ynylindole.

Molecular Properties

Compound Name4,6-dichloro-1-pent-3-ynylindole
PubChem CID103428441
Molecular FormulaC13H11Cl2N
Molecular Weight252.14 g/mol
Exact Mass251.03
IUPAC Name4,6-dichloro-1-pent-3-ynylindole
SMILESCC#CCCn1ccc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C13H11Cl2N/c1-2-3-4-6-16-7-5-11-12(15)8-10(14)9-13(11)16/h5,7-9H,4,6H2,1H3
InChIKeyBWJRJADFYMRWAJ-UHFFFAOYSA-N
XLogP4.36
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,6-dichloro-1-(2-methylsulfanylethyl)indole
CID 103428339
5-(4,6-dichloroindol-1-yl)pentanenitrile
CID 103428162
4,6-dichloro-1-(2-methylsulfonylethyl)indole
CID 103428479
4,6-dichloro-1-(3-ethylsulfonylpropyl)indole
CID 103428287
4,6-dichloro-1-[(4-ethylphenyl)methyl]indole
CID 103428167
4-(4,6-dichloroindol-1-yl)-N,N-dimethylbutanamide
CID 103428177
N-[2-(4,6-dichloroindol-1-yl)ethyl]aniline
CID 103428075
4,6-dichloro-1-[(2,6-dichlorophenyl)methyl]indole
CID 103428456
4,6-dichloro-1-[(4-iodophenyl)methyl]indole
CID 103428355
2-(4,6-dichloroindol-1-yl)-N,N-dimethylacetamide
CID 103428458
4,6-dichloro-1-[(5-methylfuran-2-yl)methyl]indole
CID 103428232
2-(4,6-dichloroindol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 103427962

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-1-pent-3-ynylindole?
The IUPAC name of 4,6-dichloro-1-pent-3-ynylindole (CID 103428441) is 4,6-dichloro-1-pent-3-ynylindole.
What is the SMILES notation for 4,6-dichloro-1-pent-3-ynylindole?
The canonical SMILES for 4,6-dichloro-1-pent-3-ynylindole is CC#CCCn1ccc2c(Cl)cc(Cl)cc21.
What is the InChIKey of 4,6-dichloro-1-pent-3-ynylindole?
The InChIKey is BWJRJADFYMRWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N/c1-2-3-4-6-16-7-5-11-12(15)8-10(14)9-13(11)16/h5,7-9H,4,6H2,1H3.
What are the key properties of 4,6-dichloro-1-pent-3-ynylindole?
4,6-dichloro-1-pent-3-ynylindole has a molecular weight of 252.14 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-1-pent-3-ynylindole is sourced from PubChem (CID 103428441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).