(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone

C14H19F2N3O — CID 50913257

IUPAC(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3c([nH]2)CCC(F)(F)C3)CC1
InChIInChI=1S/C14H19F2N3O/c1-18-4-6-19(7-5-18)13(20)12-8-10-9-14(15,16)3-2-11(10)17-12/h8,17H,2-7,9H2,1H3
InChIKeyZZLLWLTYIOAZRB-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.53
Rot. Bonds1

About (5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone

(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 50913257) has the molecular formula C14H19F2N3O and a molecular weight of 283.32 g/mol. Its IUPAC name is (5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID50913257
Molecular FormulaC14H19F2N3O
Molecular Weight283.32 g/mol
Exact Mass283.15
IUPAC Name(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3c([nH]2)CCC(F)(F)C3)CC1
InChIInChI=1S/C14H19F2N3O/c1-18-4-6-19(7-5-18)13(20)12-8-10-9-14(15,16)3-2-11(10)17-12/h8,17H,2-7,9H2,1H3
InChIKeyZZLLWLTYIOAZRB-UHFFFAOYSA-N
XLogP1.53
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone (CID 50913257) is (5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc3c([nH]2)CCC(F)(F)C3)CC1.
What is the InChIKey of (5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ZZLLWLTYIOAZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O/c1-18-4-6-19(7-5-18)13(20)12-8-10-9-14(15,16)3-2-11(10)17-12/h8,17H,2-7,9H2,1H3.
What are the key properties of (5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone?
(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 283.32 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 50913257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).