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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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).