(5,5-dichloro-1,4,6,7-tetrahydroindol-2-yl)-piperazin-1-ylmethanone

C13H17Cl2N3O — CID 70937800

IUPAC(5,5-dichloro-1,4,6,7-tetrahydroindol-2-yl)-piperazin-1-ylmethanone
SMILESO=C(c1cc2c([nH]1)CCC(Cl)(Cl)C2)N1CCNCC1
InChIInChI=1S/C13H17Cl2N3O/c14-13(15)2-1-10-9(8-13)7-11(17-10)12(19)18-5-3-16-4-6-18/h7,16-17H,1-6,8H2
InChIKeyZVUBXIMINJBNQG-UHFFFAOYSA-N
MW302.21 g/mol
LogP1.72
Rot. Bonds1

About (5,5-dichloro-1,4,6,7-tetrahydroindol-2-yl)-piperazin-1-ylmethanone

(5,5-dichloro-1,4,6,7-tetrahydroindol-2-yl)-piperazin-1-ylmethanone (PubChem CID 70937800) has the molecular formula C13H17Cl2N3O and a molecular weight of 302.21 g/mol. Its IUPAC name is (5,5-dichloro-1,4,6,7-tetrahydroindol-2-yl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Name(5,5-dichloro-1,4,6,7-tetrahydroindol-2-yl)-piperazin-1-ylmethanone
PubChem CID70937800
Molecular FormulaC13H17Cl2N3O
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name(5,5-dichloro-1,4,6,7-tetrahydroindol-2-yl)-piperazin-1-ylmethanone
SMILESO=C(c1cc2c([nH]1)CCC(Cl)(Cl)C2)N1CCNCC1
InChIInChI=1S/C13H17Cl2N3O/c14-13(15)2-1-10-9(8-13)7-11(17-10)12(19)18-5-3-16-4-6-18/h7,16-17H,1-6,8H2
InChIKeyZVUBXIMINJBNQG-UHFFFAOYSA-N
XLogP1.72
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (5,5-dichloro-1,4,6,7-tetrahydroindol-2-yl)-piperazin-1-ylmethanone?
The IUPAC name of (5,5-dichloro-1,4,6,7-tetrahydroindol-2-yl)-piperazin-1-ylmethanone (CID 70937800) is (5,5-dichloro-1,4,6,7-tetrahydroindol-2-yl)-piperazin-1-ylmethanone.
What is the SMILES notation for (5,5-dichloro-1,4,6,7-tetrahydroindol-2-yl)-piperazin-1-ylmethanone?
The canonical SMILES for (5,5-dichloro-1,4,6,7-tetrahydroindol-2-yl)-piperazin-1-ylmethanone is O=C(c1cc2c([nH]1)CCC(Cl)(Cl)C2)N1CCNCC1.
What is the InChIKey of (5,5-dichloro-1,4,6,7-tetrahydroindol-2-yl)-piperazin-1-ylmethanone?
The InChIKey is ZVUBXIMINJBNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O/c14-13(15)2-1-10-9(8-13)7-11(17-10)12(19)18-5-3-16-4-6-18/h7,16-17H,1-6,8H2.
What are the key properties of (5,5-dichloro-1,4,6,7-tetrahydroindol-2-yl)-piperazin-1-ylmethanone?
(5,5-dichloro-1,4,6,7-tetrahydroindol-2-yl)-piperazin-1-ylmethanone has a molecular weight of 302.21 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dichloro-1,4,6,7-tetrahydroindol-2-yl)-piperazin-1-ylmethanone is sourced from PubChem (CID 70937800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).