6,7-dichloro-1-ethynyl-4-phenylmethoxyindole

C17H11Cl2NO — CID 170426978

IUPAC6,7-dichloro-1-ethynyl-4-phenylmethoxyindole
SMILESC#Cn1ccc2c(OCc3ccccc3)cc(Cl)c(Cl)c21
InChIInChI=1S/C17H11Cl2NO/c1-2-20-9-8-13-15(10-14(18)16(19)17(13)20)21-11-12-6-4-3-5-7-12/h1,3-10H,11H2
InChIKeyLZVKHTAYHFBWRA-UHFFFAOYSA-N
MW316.19 g/mol
LogP4.97
Rot. Bonds3

About 6,7-dichloro-1-ethynyl-4-phenylmethoxyindole

6,7-dichloro-1-ethynyl-4-phenylmethoxyindole (PubChem CID 170426978) has the molecular formula C17H11Cl2NO and a molecular weight of 316.19 g/mol. Its IUPAC name is 6,7-dichloro-1-ethynyl-4-phenylmethoxyindole.

Molecular Properties

Compound Name6,7-dichloro-1-ethynyl-4-phenylmethoxyindole
PubChem CID170426978
Molecular FormulaC17H11Cl2NO
Molecular Weight316.19 g/mol
Exact Mass315.02
IUPAC Name6,7-dichloro-1-ethynyl-4-phenylmethoxyindole
SMILESC#Cn1ccc2c(OCc3ccccc3)cc(Cl)c(Cl)c21
InChIInChI=1S/C17H11Cl2NO/c1-2-20-9-8-13-15(10-14(18)16(19)17(13)20)21-11-12-6-4-3-5-7-12/h1,3-10H,11H2
InChIKeyLZVKHTAYHFBWRA-UHFFFAOYSA-N
XLogP4.97
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6,7-dichloro-1-ethynyl-4-phenylmethoxyindole?
The IUPAC name of 6,7-dichloro-1-ethynyl-4-phenylmethoxyindole (CID 170426978) is 6,7-dichloro-1-ethynyl-4-phenylmethoxyindole.
What is the SMILES notation for 6,7-dichloro-1-ethynyl-4-phenylmethoxyindole?
The canonical SMILES for 6,7-dichloro-1-ethynyl-4-phenylmethoxyindole is C#Cn1ccc2c(OCc3ccccc3)cc(Cl)c(Cl)c21.
What is the InChIKey of 6,7-dichloro-1-ethynyl-4-phenylmethoxyindole?
The InChIKey is LZVKHTAYHFBWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO/c1-2-20-9-8-13-15(10-14(18)16(19)17(13)20)21-11-12-6-4-3-5-7-12/h1,3-10H,11H2.
What are the key properties of 6,7-dichloro-1-ethynyl-4-phenylmethoxyindole?
6,7-dichloro-1-ethynyl-4-phenylmethoxyindole has a molecular weight of 316.19 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-1-ethynyl-4-phenylmethoxyindole is sourced from PubChem (CID 170426978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).