5-chloro-1,5,6,7-tetrahydroindol-4-one

C8H8ClNO — CID 13437716

IUPAC5-chloro-1,5,6,7-tetrahydroindol-4-one
SMILESO=C1c2cc[nH]c2CCC1Cl
InChIInChI=1S/C8H8ClNO/c9-6-1-2-7-5(8(6)11)3-4-10-7/h3-4,6,10H,1-2H2
InChIKeyISPVHDLIYPEITN-UHFFFAOYSA-N
MW169.61 g/mol
LogP1.75
Rot. Bonds

About 5-chloro-1,5,6,7-tetrahydroindol-4-one

5-chloro-1,5,6,7-tetrahydroindol-4-one (PubChem CID 13437716) has the molecular formula C8H8ClNO and a molecular weight of 169.61 g/mol. Its IUPAC name is 5-chloro-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name5-chloro-1,5,6,7-tetrahydroindol-4-one
PubChem CID13437716
Molecular FormulaC8H8ClNO
Molecular Weight169.61 g/mol
Exact Mass169.03
IUPAC Name5-chloro-1,5,6,7-tetrahydroindol-4-one
SMILESO=C1c2cc[nH]c2CCC1Cl
InChIInChI=1S/C8H8ClNO/c9-6-1-2-7-5(8(6)11)3-4-10-7/h3-4,6,10H,1-2H2
InChIKeyISPVHDLIYPEITN-UHFFFAOYSA-N
XLogP1.75
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.61
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 5-chloro-1,5,6,7-tetrahydroindol-4-one (CID 13437716) is 5-chloro-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 5-chloro-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 5-chloro-1,5,6,7-tetrahydroindol-4-one is O=C1c2cc[nH]c2CCC1Cl.
What is the InChIKey of 5-chloro-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is ISPVHDLIYPEITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO/c9-6-1-2-7-5(8(6)11)3-4-10-7/h3-4,6,10H,1-2H2.
What are the key properties of 5-chloro-1,5,6,7-tetrahydroindol-4-one?
5-chloro-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 169.61 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 13437716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).